Domain Separated Density Functional Theory for Reaction Energy Barriers and Optical Excitations.,The Journal of Physical Chemistry A

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Domain Separated Density Functional Theory for Reaction Energy Barriers and Optical Excitations.
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-06-16 , DOI: 10.1021/acs.jpca.0c03596
Martín A Mosquera ₁ , Leighton O Jones ₁ , Carlos H Borca ₂ , Mark A Ratner ₁ , George C Schatz ₁

Affiliation

We recently proposed domain separated density functional theory (DS-DFT), a framework that allows for the combination of different levels of theory for the computation of the electronic structure of molecules. This work discusses the application of DS-DFT to the computation of transition-state energy barriers and optical absorption spectra. We considered several hydrogen abstraction reactions and optical spectra of molecule/metal cluster systems, including the absorption of individual species such as carbon monoxide, methane, and molecular hydrogen to a Li₆ cluster. We present and discuss two domain-separated methods: (i), the screened-density approximation (SDA) and (ii) linearly weighted exchange (LWE). We find that SDA, which is applied as a hybridization based on atomic domains, could be useful to computing energy barriers, whereas LWE is suited for the analysis of electronic properties such as ground-state gaps, excitation energies, and oscillator strengths.

中文翻译：

反应能垒和光激发的域分离密度泛函理论。

我们最近提出了域分离密度泛函理论（DS-DFT），该框架允许将不同层次的理论进行组合以计算分子的电子结构。这项工作讨论了DS-DFT在过渡态能垒和光吸收光谱计算中的应用。我们考虑了分子/金属簇系统的数个氢提取反应和光谱，包括单个物种如一氧化碳，甲烷和分子氢对Li ₆的吸收簇。我们提出并讨论了两种域分离方法：（i）筛选密度近似（SDA）和（ii）线性加权交换（LWE）。我们发现，作为基于原子域的杂化应用的SDA可能对计算能垒有用，而LWE适合分析电子特性，例如基态间隙，激发能和振荡器强度。

更新日期：2020-07-16

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