当前位置：
X-MOL 学术
›
Int. J. Quantum Chem.
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
An investigation on the structure, spectroscopy, and thermodynamic aspects of clusters: A combined Parallel tempering and DFT based study
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-06-24 , DOI: 10.1002/qua.26270 Sankar Ghorai 1 , Pulak Naskar 1 , Pinaki Chaudhury 1
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-06-24 , DOI: 10.1002/qua.26270 Sankar Ghorai 1 , Pulak Naskar 1 , Pinaki Chaudhury 1
Affiliation
|
The problem of identifying low‐energy structures of 
(n = 1‐6) was investigated, and the evaluation of important properties like heat capacity, solvation energy, and vertical detachment energy for each of the clusters was carried out. The problem was handled at two different theoretical levels. First, an adequately chosen empirical potential energy surface was used to account for the major interactions between the constituents of the cluster studied. Once the surface was chosen, the Parallel tempering algorithm was employed to search out the low‐energy critical points on this surface, which gave geometries at this level. To refine the structures further, these pre‐optimized structures were used as inputs for quantum chemical evaluation to complete the final refinement. To check whether the structures found were reasonable, sensitive properties like heat capacity, solvation energy, and vertical detachment energy were calculated. Then, an effort was made to understand and explain the variations in these properties with change in the cluster size. To understand the process of cluster formation further, thermodynamic aspects like △H (298.15 K), △G (298.15 K), and heat capacity (C v ) changes were also evaluated. Infrared spectroscopic features were also studied to see whether the introduction of the 
ion caused reasonable shifts compared to a pure water cluster.
中文翻译：
团簇的结构，光谱学和热力学方面的研究：基于平行回火和DFT的组合研究
确定（n的低能结构= 1-6），并对每个簇的重要性能如热容，溶剂化能和垂直脱离能进行了评估。这个问题在两个不同的理论层面上得到了解决。首先，将充分地选择经验势能面被用来帐户研究的簇的成分之间的主要相互作用。选择了表面后，将使用平行回火算法来搜索该表面上的低能临界点，从而得出处于该水平的几何形状。为了进一步细化结构，这些预先优化的结构被用作量子化学评估的输入，以完成最终的细化。要检查发现的结构是否合理，敏感，例如热容，溶剂化能，计算垂直脱离能。然后，努力理解和解释随着簇大小的变化这些属性的变化。要进一步了解团簇形成的过程，可考虑热力学方面，例如△还评估了H（298.15 K），△ G（298.15 K）和热容（C v）的变化。还研究了红外光谱特征，以了解与纯水团簇相比，离子的引入是否引起了合理的偏移。
更新日期：2020-07-20
(n = 1‐6) was investigated, and the evaluation of important properties like heat capacity, solvation energy, and vertical detachment energy for each of the clusters was carried out. The problem was handled at two different theoretical levels. First, an adequately chosen empirical potential energy surface was used to account for the major interactions between the constituents of the cluster studied. Once the surface was chosen, the Parallel tempering algorithm was employed to search out the low‐energy critical points on this surface, which gave geometries at this level. To refine the structures further, these pre‐optimized structures were used as inputs for quantum chemical evaluation to complete the final refinement. To check whether the structures found were reasonable, sensitive properties like heat capacity, solvation energy, and vertical detachment energy were calculated. Then, an effort was made to understand and explain the variations in these properties with change in the cluster size. To understand the process of cluster formation further, thermodynamic aspects like △H (298.15 K), △G (298.15 K), and heat capacity (C v ) changes were also evaluated. Infrared spectroscopic features were also studied to see whether the introduction of the ion caused reasonable shifts compared to a pure water cluster.
中文翻译：
团簇的结构，光谱学和热力学方面的研究：基于平行回火和DFT的组合研究
确定
（n的低能结构= 1-6），并对每个簇的重要性能如热容，溶剂化能和垂直脱离能进行了评估。这个问题在两个不同的理论层面上得到了解决。首先，将充分地选择经验势能面被用来帐户研究的簇的成分之间的主要相互作用。选择了表面后，将使用平行回火算法来搜索该表面上的低能临界点，从而得出处于该水平的几何形状。为了进一步细化结构，这些预先优化的结构被用作量子化学评估的输入，以完成最终的细化。要检查发现的结构是否合理，敏感，例如热容，溶剂化能，计算垂直脱离能。然后，努力理解和解释随着簇大小的变化这些属性的变化。要进一步了解团簇形成的过程，可考虑热力学方面，例如△还评估了H（298.15 K），△ G（298.15 K）和热容（C v）的变化。还研究了红外光谱特征，以了解与纯水团簇相比，离子的引入是否引起了合理的偏移。
京公网安备 11010802027423号