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Theoretical studies of cycloaddition reactions involving C − C triple bonds Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2024-02-19 Nouhaila Bahyoune, Luis R. Domingo, Latifa Bouissane
Recent theoretical studies of [m + n], m = 2, 3, and 4, cycloaddition reactions involving acetylene derivatives, n = 2, have been recompiled in this review. They include Diels–Alder and [3 + 2] cyc...
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Three-body recombination in physical chemistry Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2023-07-28 M. Mirahmadi, J. Pérez-Ríos
Three-body recombination, or ternary association, is a termolecular reaction in which three particles collide, forming a bound state between two, whereas the third escapes freely. Three-body recomb...
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Vibrational and structural dynamics of graphyne Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2023-07-11 Juan Zhao, Jianping Wang
Graphyne (GYs) is a class of 2D carbon allotropes with highly π-conjugated structure consisting of sp- and sp2-hybridized carbon atoms, leading to unique molecular configuration and electronic stru...
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Correction Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2022-03-31
(2022). Correction. International Reviews in Physical Chemistry: Vol. 41, No. 1, pp. 94-94.
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HeH2+: structure and dynamics Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2022-03-18 Satrajit Adhikari, Michael Baer, Narayanasami Sathyamurthy
Although the reaction He+ + H2 → He + H2+ is highly exothermic and the reaction He + H2+ → HeH+ + H is endothermic, the latter reaction occurs more readily than the former because of orbital symmetry considerations. For the same reasons, the dissociative charge transfer process He+ + H2 → He + H + H+ is more likely to occur. Availability of highly accurate ab initio potential-energy surfaces for the
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Distinct class of photoinduced hydrogen-atom-transfer processes: phototautomerizations in molecules with no intramolecular hydrogen bond in the structure Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2022-03-08 Leszek Lapinski, Hanna Rostkowska, Maciej J. Nowak
ABSTRACT Photoinduced hydrogen-atom-transfer processes presented in this review commonly occur in heterocyclic oxo and thione compounds isolated in low-temperature solid-noble-gas or solid-nitrogen environment. Analogous phototransformations were found for simple amides, thioamides and selenoamides. Such photoinduced hydrogen-atom-transfer processes, concerning compounds with no intramolecular hydrogen
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Intermolecular interactions in cluster anions Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2021-11-16 Andrei Sanov
We present a broad-brush picture of the covalent and electrostatic interactions controlling the structures and stabilities of cluster anions and discuss how one should think about chemical bonding in these species. Accordingly, the review emphasises the broad general trends, which stem from the aggregate nature of clusters rather than from the individual chemistry of the compounds comprising the specific
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The kinetics of X + H2 reactions (X = C(1D), N(2D), O(1D), S(1D)) at low temperature: recent combined experimental and theoretical investigations Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2021-11-15 Kevin M. Hickson, Pascal Larrégaray, Laurent Bonnet, Tomás González-Lezana
ABSTRACT In recent years, combined experimental and theoretical efforts have brought valuable information on the kinetics of reactive collisions between molecular hydrogen and an electronically excited atom X (where X=C(1D), N(2D), O(1D) or S(1D)). These four reactions have been comparatively studied together in numerous occasions in the past due to the similar importance of complex-forming mechanisms
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The attochemistry of chemical bonding Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2021-10-08 Sampad Bag, Sankhabrata Chandra, Jayanta Ghosh, Anupam Bera, Elliot R. Bernstein, Atanu Bhattacharya
Traditionally, over the last century, approaches used to elucidate the ‘static’ and the ‘dynamic’ nature of chemical bonding have been fundamentally different. The ‘static’ nature of chemical bonding has been explored using either valence bond or molecular orbital theory with the time-independent atomic or molecular orbitals. The ‘dynamic’ nature of chemical bonding, on the other hand, has been explored
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Heme ligation in the gas phase Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2021-08-19
This review summarizes the state-of-the-art knowledge of heme ligation in the gas phase. The unique aspect of the gas phase approach is to allow a step-by-step ligation of heme and thus enables the analysis of the properties of -four, -five and -six coordinate hemes in vacuo, under conditions directly comparable with quantum calculations. This approach also allows the characterization of situations
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Physics and chemistry on the surface of cosmic dust grains: a laboratory view Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2021-05-24 Alexey Potapov, Martin McCoustra
Dust grains play a central role in the physics and chemistry of cosmic environments. They influence the optical and thermal properties of the medium due to their interaction with stellar radiation; provide surfaces for the chemical reactions that are responsible for the synthesis of a significant fraction of key astronomical molecules; and they are building blocks of pebbles, comets, asteroids, planetesimals
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Vibronically coupled states: computational considerations and characterisation of vibronic and rovibronic spectroscopic parameters Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2021-03-25 Ketan Sharma, Terry A. Miller, John F. Stanton
The interaction of electronic and nuclear motion – broadly categorised as ‘vibronic coupling’ – plays a number of roles in areas that range from molecular dynamics to electronic spectroscopy. Additionally, these phenomena pose significant challenges to both computational electronic spectroscopy and quantum chemistry, as the usual approximations (Franck–Condon and Born–Oppenheimer) are often rendered
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Correction Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2021-01-18
(2021). Correction. International Reviews in Physical Chemistry: Vol. 40, No. 1, pp. 163-163.
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Correction Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2021-01-15
(2021). Correction. International Reviews in Physical Chemistry: Vol. 40, No. 1, pp. 155-161.
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Time delay in atomic and molecular collisions and photoionisation/photodetachment Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2020-11-30 P. C. Deshmukh, Sourav Banerjee
It is remarkable that time delay is an experimentally measurable quantity, but time itself is not. Time delay in quantum collisions and in photoionisation/photodetachment of atomic and molecular systems is reviewed in this paper. Wigner–Eisenbud formalism of time delay in quantum collision of a wavepacket with a target is discussed. Its equivalence with Smith's formalism of time delay, based on an
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Coherent state based solutions of the time-dependent Schrödinger equation: hierarchy of approximations to the variational principle Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2020-10-21 Michael Werther, Sreeja Loho Choudhury, Frank Großmann
In this review, we give a comprehensive comparison of the most widely used coherent state (CS) based methods to solve the time-dependent Schrödinger equation (TDSE). Starting from the fully variational coherent states (VCS) method, after a first approximation, the coupled coherent states (CCS) method can be derived, whereas an additional approximation leads to the semiclassical Herman–Kluk (HK) method
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Paramagnetic chemical exchange saturation transfer agents and their perspectives for application in magnetic resonance imaging Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2020-10-15 Aurora Rodríguez-Rodríguez, Moritz Zaiss, David Esteban-Gómez, Goran Angelovski, Carlos Platas-Iglesias
Magnetic resonance imaging (MRI) has emerged as very important tool in biomedical research and is an essential diagnostic method in clinical radiology today. Lately, chemical exchange saturation transfer (CEST) has become a very attractive alternative to the classical MRI methodologies. CEST uses a unique operating mechanism to generate contrast and possesses great potential for functional imaging
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Halogen-related photodissociation in atmosphere: characterisation of atomic halogen, molecular halogen, and hydrogen halide Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2020-10-09 King-Chuen Lin, Balaganesh Muthiah, Hsiu-Pu Chang, Toshio Kasai, Yuan-Pin Chang
Atomic halogen elimination from halogen-related compounds plays a vital role in the depletion of the ozone layer and is well investigated. However, the probabilities for elimination of molecular halogens and hydrogen halides are rarely scrutinised. We develop distinct method for the investigation of each kind of fragment. Velocity-mapping ion-imaging was employed to study the atomic halogen elimination
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Fundamentals of ion mobility in the free molecular regime. Interlacing the past, present and future of ion mobility calculations Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2020-10-01 Carlos Larriba-Andaluz, James S. Prell
While existing ion mobility calculators are capable of feats as impressive as calculating collision cross sections (CCS) within a few per cent and within a very reasonable time, the simplifications assumed in their estimations precludes them from being more precise, potentially overreaching with respect to the interpretation of existing calculations. With ion mobility instrumentation progressively
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Rydberg-to-valence evolution in excited state molecular dynamics Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2020-09-18 Martin J. Paterson, Dave Townsend
We present an overview of experimental and theoretical investigations exploring the dynamical evolution of Rydberg-to-valence character in the electronically excited states of small polyatomic molecules. Time-resolved photoelectron imaging (TRPEI), in conjunction with high-level quantum chemistry calculations, permits detailed insight into the non-adiabatic processes operating in these systems and
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Solvation of ions in helium Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2020-08-24 Tomás González-Lezana, Olof Echt, Michael Gatchell, Massimiliano Bartolomei, José Campos-Martínez, Paul Scheier
We review the solvation of atomic, molecular or cluster ions in HNDs. After briefly discussing the properties of snowballs in bulk helium we consider experimental conditions for the efficient synthesis of charged, doped HNDs. We show that the cluster ions observed in conventional mass spectrometers originate from fission of highly charged HNDs. The ionization threshold of HNDs doped with alkalis reveals
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Light molecules inside the nanocavities of fullerenes and clathrate hydrates: inelastic neutron scattering spectra and the unexpected selection rule from rigorous quantum simulations Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2020-08-11 Minzhong Xu, Peter M. Felker, Zlatko Bačić
The translation-rotation (TR) dynamics and spectroscopy of light molecules, e.g. H , HD, HF, and H O, inside nanoscale cavities such as those of fullerenes and in clathrate hydrates, is dominated by strong nuclear quantum effects (NQEs) to a degree that is without parallel among realistic molecular species. The NQEs include the large TR zero-point energy, quantisation of the translational centre-of-mass
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Criegee intermediates: production, detection and reactivity Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2020-07-02 Rabi Chhantyal-Pun, M. Anwar H. Khan, Craig A. Taatjes, Carl J. Percival, Andrew J. Orr-Ewing, Dudley E. Shallcross
In the context of tropospheric chemistry, Criegee intermediates denote carbonyl oxides with biradical/zwitterionic character (R1R2COO) that form during the ozonolysis of alkenes. First discovered almost 70 years ago, stabilised versions of Criegee intermediates formed via collisional removal of excess energy have interesting kinetic and mechanistic properties. The direct production and detection of
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Energetics and dynamics of CH4 and H2O dissociation on metal surfaces Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2020-07-02 Sudipta Roy, Nayanthara K. J., Nidhi Tiwari, Ashwani K. Tiwari
Dissociative chemisorption is one of the most significant steps in heterogeneous catalysis. The rate-limiting step for industrially important processes such as water gas-shift reaction and steam reforming of methane involves the dissociative chemisorption of water and methane, respectively. These reactions exhibit interesting mode-specificity and show a strong dependence on the surface temperature
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Enrichment at vapour–liquid interfaces of mixtures: establishing a link between nanoscopic and macroscopic properties Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2020-07-02 Simon Stephan, Hans Hasse
Component density profiles at vapour–liquid interfaces of mixtures can exhibit a non-monotonic behaviour with a maximum that can be many times larger than the densities in the bulk phases. This is called enrichment and is usually only observed for low-boiling components. The enrichment is a nanoscopic property which can presently not be measured experimentally – in contrast to the classical Gibbs adsorption
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Criegee intermediates meet rotational spectroscopy Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2020-07-02 Carlos Cabezas, Masakazu Nakajima, Yasuki Endo
Carbonyl oxides, R1R2COO, alternatively known as Criegee intermediates (CIs), are short-lived molecules produced from ozonolysis of alkenes. These ozonolysis reactions yield highly excited CIs, and most of them promptly decay with emission of the OH radical and other products. Some of the nascent CIs are stabilised by collisional relaxation with surrounding molecules, and react with atmospheric trace
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Data analysis in transient electronic spectroscopy – an experimentalist's view Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2020-04-02 Joseph S. Beckwith, Christopher A. Rumble, Eric Vauthey
ABSTRACT Time-resolved electronic spectroscopy has grown into a technique that provides hundreds to thousands of electronic spectra with femtosecond time resolution. This enables complex questions to be interrogated, with an obvious cost that the data are more detailed and thus require accurate modelling to be properly reproduced. Analysis of these data comes in a variety of forms, starting with a
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Modelling the properties of magnetic clusters with complex structures: how symmetry can help us Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2020-04-02 Boris Tsukerblat, Andrew Palii, Juan Modesto Clemente-Juan, Eugenio Coronado
The purpose of this article is to answer the question of how symmetry helps us to investigate and understand the properties of nanoscopic magnetic clusters with complex structures. The systems of choice will be the three types of polyoxometalates (POMs): (1) POMs containing localised spins; (2) reduced mixed-valence (MV) POMs; (3) partially delocalised POMs in which localised and delocalised subunits
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The stereodynamics of ion forming reactions Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2020-03-25 Sean D. S. Gordon, Andreas Osterwalder
Energy transfer reactions occur in all areas of chemistry. One fundamental form of this is demonstrated by reactions in which an electronically excited atom transfers energy to a neutral, resulting in spontaneous ionisation, potentially combined with complex formation, or dissociation. Our laboratory explores these reactions and seeks to understand the fundamental aspects of the energy exchange and
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Intracellular water as a mediator of anticancer drug action Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2020-01-02 M. P. M. Marques, A. L. M. Batista de Carvalho, A. P. Mamede, S. Rudić, A. Dopplapudi, V. García Sakai, L. A. E. Batista de Carvalho
ABSTRACT Water is the major constituent of the human body and plays a vital role in biochemical processes. Even subtle variations in the structure or dynamics of intracellular water may be the driving force for disrupting homeostasis in the highly crowded intracellular milieu, which in turn may trigger biomolecular dysfunction eventually leading to cell death. This article highlights several studies
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Cryogenic and temperature-dependent photoelectron spectroscopy of metal complexes Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2020-01-02 Qinqin Yuan, Wenjin Cao, Xue-Bin Wang
Negative ion photoelectron spectroscopy (NIPES) coupled with electrospray ionisation (ESI) has been proven to be a powerful gas-phase spectroscopic tool for characterising electronic structures, chemical bonding of a variety of cluster anions, and corresponding neutral radicals involved in the condensed phase reactions and transformations. Since the acquisition of cryogenic and temperature-controlling
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Kinetic effects of pressure on decomposition of solids Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2019-12-18 Sergey Vyazovkin
The kinetics of thermal decomposition of solids is discussed in connection with three major approaches to inducing pressure: by manipulating pressure of the product gas, by changing pressure of an inert gas, and by applying a mechanical force. The first two approaches are implemented in differential scanning calorimetry (DSC) and thermogravimetry (TGA), whose upper pressure limit is in the MPa range
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Unimolecular decay dynamics of Criegee intermediates: Energy-resolved rates, thermal rates, and their atmospheric impact Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2019-12-11 Thomas A. Stephenson, Marsha I. Lester
ABSTRACT Criegee intermediates are reactive species formed in the ozonolysis of alkenes. Their subsequent chemistry is critical to an accounting of OH production, aerosol formation, and the oxidative capacity of the atmosphere. The fate of Criegee intermediates in the atmosphere is determined by the competition between bimolecular and unimolecular processes, so an understanding of unimolecular decay
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Beyond Born–Oppenheimer theory for spectroscopic and scattering processes Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2019-10-02 Bijit Mukherjee, Koushik Naskar, Soumya Mukherjee, Sandip Ghosh, Tapas Sahoo, Satrajit Adhikari
We review our development on beyond Born–Oppenheimer (BBO) theory and its implementation on various models and realistic molecular processes as carried out over the last 15 years. The theoretical formulation leading to the BBO equations are thoroughly discussed with ab initio calculations. We have employed first principle based BBO theory not only to formulate single surface extended Born–Oppenheimer
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Application of quantum chemical methods in polymer chemistry Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2019-10-02 F. Ruipérez
ABSTRACT The rapid development of computational hardware and software, as well as the advances in new theoretical methodologies have allowed quantum chemistry, in particular density functional theory, to become a fundamental tool in polymer science to predict, rationalise, develop and characterise polymeric materials. Quantum chemistry is able to provide insight into molecular properties for both electronic
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Radiative cooling of size-selected gas phase clusters Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2019-10-02 Piero Ferrari, Ewald Janssens, Peter Lievens, Klavs Hansen
Predicted almost forty years ago, the radiation from thermally populated excited electronic states has recently been recognised as an important cooling mechanism in free molecules and clusters. It has presently been observed from both inorganic clusters and carbon-based molecules in molecular beams and ion storage devices. Experiments have demonstrated that many of these systems radiate at rates approaching
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Chemical vapour deposition of graphene: layer control, the transfer process, characterisation, and related applications Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2019-04-03 Xiaohua Yang, Gaixia Zhang, Jai Prakash, Zhangsen Chen, Marc Gauthier, Shuhui Sun
ABSTRACT Graphene, one of the most promising two-dimensional (2D) nanomaterials, has gained substantial attention in several areas of materials science. Due to its unique mechanical, electrical, optical, and thermal properties, graphene-based materials have triggered both numerous fundamental studies and technological applications. Out of several synthetic methods, chemical vapour deposition (CVD)
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Fundamentals and applications of recyclable SERS substrates Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2019-04-03 Jai Prakash
ABSTRACT Surface enhanced Raman scattering (SERS) substrates, composed of plasmonic nanostructures (PNSs) and photocatalyst semiconductors, have emerged as novel multifunctional nanomaterials for advanced engineering applications. These combinations improve the photocatalytic activity of such systems and extend their application as recyclable SERS substrates owing to their self-cleaning ability by
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Applications of ultrafast spectroscopy to sunscreen development, from first principles to complex mixtures Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2019-04-03 Emily L. Holt, Vasilios G. Stavros
ABSTRACT Sunscreen formulations have been developed to provide an artificial protective barrier against the deleterious effects of overexposure to ultraviolet (UV) radiation in humans. Ultrafast pump-probe spectroscopy techniques have been an invaluable tool in recent years for determining the photochemistry of active ingredients in sunscreen formulations, predominantly UV filters, in both the gas-
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Anion photoelectron spectroscopy of protein chromophores Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2019-01-02 Alice Henley, Helen H. Fielding
ABSTRACT Photoactive proteins that efficiently and selectively transfer light energy into a physical response are ubiquitous in nature. The small molecule chromophores that lie at the heart of these processes often exist as closed-shell anions following deprotonation in proton-transfer reactions. This review highlights the important role that anion photoelectron spectroscopy, combined with computational
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The quantum nature of hydrogen Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2019-01-02 Wei Fang, Ji Chen, Yexin Feng, Xin-Zheng Li, Angelos Michaelides
ABSTRACT Hydrogen is the most abundant element. It is also the most quantum, in the sense that quantum tunnelling, quantum delocalisation, and zero-point motion can be important. For practical reasons, most computer simulations of materials have not taken such effects into account, rather they have treated nuclei as classical particles. However, thanks to methodological developments over the last few
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Ladder operators for Morse oscillator and a perturbed vibrational problem Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2019-01-02 Sergey V. Krasnoshchekov, Xuanhao Chang
ABSTRACT Quantum-mechanical methods of solving the polyatomic vibrational Schrödinger equation need higher quality zero-order approximations than ones originating from the harmonic oscillator (HO). Ladder operators built on the HO have a number of unique features simplifying both the operator perturbation theory and practical implementations of matrix-elements-based methods. Therefore, finding suitable
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Gibbs energy of complex formation – combining infrared spectroscopy and vibrational theory Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2019-01-02 Anne S. Hansen, Emil Vogt, Henrik G. Kjaergaard
ABSTRACT Formation and growth of atmospheric aerosols are governed by the Gibbs energy of complex formation (). A number of hydrogen bound bimolecular complexes in the gas phase at room temperature have been detected. In this review, we illustrate how can be determined by combining gas phase infrared spectroscopy and vibrational theory. The XH-stretching (where X is a heavy atom like O) fundamental
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Aqueous charge injection: solvation bonding dynamics, molecular nonbond interactions, and extraordinary solute capabilities Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2018-10-02 Chang Q. Sun
ABSTRACT Aqueous charge injection in forms of electrons, protons, lone pairs, ions, and molecular dipoles by solvation is ubiquitously important to our health and life. Pursuing fine-resolution detection and consistent insight into solvation dynamics and solute capabilities has become an increasingly active subject. This treatise shows that charge injection by solvation mediates the O:H–O bonding network
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Cold ion spectroscopy for structural identifications of biomolecules Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2018-10-02 Oleg V. Boyarkin
ABSTRACT Over the last decade, the spectroscopy of cryogenically cold ions isolated in the gas phase has been developed as a new tool for structural elucidations of biological molecules. Cooling allows for vibrational resolution in UV and IR spectra of small to midsize peptides, enabling different multi-laser techniques of conformer-specific spectroscopy. In conjunction with quantum chemistry calculations
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The TDDVR approach for molecular photoexcitation, molecule–surface and triatomic reactive scattering processes Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2018-10-02 Souvik Mandal, Sandip Ghosh, Subhankar Sardar, Satrajit Adhikari
ABSTRACT The Time Dependent Discrete Variable Representation (TDDVR) method was initiated by Adhikari and Billing considering time dependent Gauss-Hermite basis functions, where all the parameters were assumed to be time dependent. Adhikari et al. had reformulated the TDDVR approach considering the width parameter as time independent, whereas the equation of motion for time dependent parameters (center
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Theoretical methods for the rotation–vibration spectra of triatomic molecules: distributed Gaussian functions compared with hyperspherical coordinates Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2018-10-01 Maykel Márquez-Mijares, Octavio Roncero, Pablo Villarreal, Tomás González-Lezana
ABSTRACT An approximate variational method based in the use of distributed Gaussian functions (DGF) and bond-length coordinates has been applied to study the rotation–vibration spectra of different triatomic molecules. In addition, an approach which employs hyperspherical coordinates and a basis set of hyperspherical harmonics constitutes a valid benchmark to test its capabilities. This work describes
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Ring-polymer instanton theory Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2018-04-03 Jeremy O. Richardson
Abstract Instanton theory provides a simple description of a quantum tunnelling process in terms of an optimal tunnelling pathway. The theory is rigorously based on quantum mechanics principles and is derived from a semiclassical approximation to the path-integral formulation. In multidimensional systems, the optimal tunnelling pathway is generally different from the minimum-energy pathway and is seen
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Roaming signature in photodissociation of carbonyl compounds Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2018-04-03 King-Chuen Lin, Po-Yu Tsai, Meng-Hsuan Chao, Masaaki Nakamura, Toshio Kasai, Andrea Lombardi, Federico Palazzetti, Vincenzo Aquilanti
ABSTRACT An alternative to the transition state (TS) pathway, the roaming route, which bypasses the minimum energy path but produces the same molecular products, was recently found in photodissociation dynamics. This account describes signatures of roaming in photodissociation of the carbonyl compounds, specifically methyl formate and aliphatic aldehydes. Methyl formate was promoted to the excited
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A twisted tale: measuring viscosity and temperature of microenvironments using molecular rotors Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2018-04-03 Aurimas Vyšniauskas, Marina K. Kuimova
ABSTRACT Measuring viscosity and temperature on the microscale is a challening yet very important task, in materials sciences and in biology alike. In this perpsective we review and discuss fluorescent microviscosity sensors, termed ‘molecular rotors’, that offer a convenient way of measuring microscopic viscosity and sometimes may even be used to measure microscopic temperature in addition to viscosity
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Collisions of Rydberg atoms with neutral targets Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2018-04-03 F. B. Dunning, S. Buathong
ABSTRACT Atoms in highly excited Rydberg states possess physical characteristics quite unlike those associated with atoms in the ground or low-lying excited states. In particular, they are physically very large and are only very weakly bound. In consequence, collisions can lead to a wide variety of reaction processes many of which are unique to Rydberg species and have very large collision cross sections
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Advances in modelling switchable mechanically interlocked molecular architectures Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2018-01-02 Gloria Bazargan, Karl Sohlberg
Abstract The development of switchable mechanically interlocked molecular architectures (MIMAs) is an active area of experimental and theoretical research because the environmental-responsiveness of these systems makes them desirable candidates for incorporation into molecular machines. Presented here is a review of the recent literature that reports theoretical and computational studies of these topologically
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Weak hydrogen bonds: insights from vibrational spectroscopic studies Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2018-01-02 Pujarini Banerjee, Tapas Chakraborty
Abstract The review presents a critical analysis of the data obtained from vibrational spectroscopic studies on a narrow selection of weak hydrogen-bonded binary molecular complexes for measurements performed under isolated conditions, addressing the nature, properties, physical origins of the binding forces, and the role of such hydrogen bonds in dynamics of vibrational relaxations. In the recent
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Interconnections between dissociative electron attachment and electron-driven biological processes Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2018-01-02 Stanislav A. Pshenichnyuk, Alberto Modelli, Alexei S. Komolov
Abstract Small molecular species present in mitochondria as, e.g. quinones and oxygen, can capture cellular electrons thus behaving as electron carriers or reactive species, supporting the fundamental process of respiration, and providing protection from pathogens. When xenobiotics penetrate living cells, their delicate redox balance can be altered by capture of cellular electrons to form temporary
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Dynamic dipole polarizabilities of heteronuclear alkali dimers: optical response, trapping and control of ultracold molecules Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2017-08-29 R. Vexiau, D. Borsalino, M. Lepers, A. Orbán, M. Aymar, O. Dulieu, N. Bouloufa-Maafa
Abstract In this article we address the general approach for calculating dynamical dipole polarizabilities of small quantum systems, based on a sum-over-states formula involving in principle the entire energy spectrum of the system. We complement this method by a few-parameter model involving a limited number of effective transitions, allowing for a compact and accurate representation of both the isotropic
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Density functional theory of doped superfluid liquid helium and nanodroplets Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2017-08-02 Francesco Ancilotto, Manuel Barranco, François Coppens, Jussi Eloranta, Nadine Halberstadt, Alberto Hernando, David Mateo, Martí Pi
Abstract During the last decade, density function theory (DFT) in its static and dynamic time dependent forms, has emerged as a powerful tool to describe the structure and dynamics of doped liquid helium and droplets. In this review, we summarise the activity carried out in this field within the DFT framework since the publication of the previous review article on this subject [M. Barranco et al.,
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Interatomic potentials of metal dimers: probing agreement between experiment and advanced ab initio calculations for van der Waals dimer Cd2 Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2017-07-10 T. Urbańczyk, M. Strojecki, M. Krośnicki, A. Kędziorski, P. S. Żuchowski, J. Koperski
Abstract A critical review of experimental studies and ab initio calculations of the low-lying ungerade excited and ground state interatomic potentials of Cd2 van der Waals dimer is presented. Consistency as well as discrepancies between experimental results and ab initio calculations are probed. In order to obtain better agreement with existing experimental data, fill in gaps in current knowledge
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The terahertz dynamics of simplest fluids probed by inelastic X-ray scattering Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2017-06-12 Alessandro Cunsolo
Abstract More than two decades of inelastic X-ray scattering (IXS) studies on noble gases and alkali metals are reviewed to illustrate the advances they prompted in our understanding of the terahertz dynamics of simplest systems. The various literature results outline a remarkably coherent picture of common and distinctive behaviours of liquids and their crystalline counterparts. Furthermore, they
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Ultrafast two-dimensional infrared spectroscopy for molecular structures and dynamics with expanding wavelength range and increasing sensitivities: from experimental and computational perspectives Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2017-06-07 Jianping Wang
Abstract Over the last decade, ultrafast two-dimensional infrared (2D IR) spectroscopy has been greatly advanced in a variety of aspects and is becoming a more exciting vibrational tool for understanding the structures and dynamics of condensed-phase equilibrium and non-equilibrium molecular systems, as well as surface-immobilised monolayers or adsorbates. A number of novel multi-pulse experimental
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The synthesis of large interstellar molecules Int. Rev. Phys. Chem. (IF 6.1) Pub Date : 2017-04-03 Eric Herbst
This review is concerned with the formation of molecules in the interstellar medium (ISM), which is composed mainly of regions of gas and dust known as interstellar clouds, ranging in size from a few to 100’s of light years in extent. Upwards of 200 different molecules have been observed spectroscopically in these objects, with a significant fraction of them ‘large’ by astronomical standards; i.e.