Metric-Based Assessment Method for MS-T Formalism with Small Subsets of Torsional Conformers
文献类型：期刊论文
| 作者 | Chi, Yicheng; Meng, Qinghui; He, Chengming; Zhang, Peng |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 ; 44
|
| 出版日期 | 2022-11-10 |
| 卷号 | 126页码:8305-8314 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/acs.jpca.2c04724 |
| 英文摘要 | The multi-structural approximation with torsional anharmonicity (MS-T) method and its variants have been widely used for calculating conformational-rovibrational partition functions of large molecules. The present work aimed to propose a systematic method to assess and explain the performance of various variants of the MS-T method. First, we proposed the simplest variant MS-T(2NN) (two nearest neighborhood torsions are coupled) and systematically validated it for large alkanes n-CnH2n+2 (n = 6-10) and their transition states of hydrogen abstraction reactions. Second, we proposed a metric-based method to explain the underlying reason for the good performance of MS-T(2NN)-it includes the torsional conformers that have dominant contributions to the partition function calculations. These conformers are closer to the lowest-energy conformer in the space of dihedral and energy metrics. Third, the same observation and explanation apply to the other two variants, MS-2DT (any two torsions are coupled) and MS-3DT (any three torsional are coupled), which contain increasingly more torsional conformers than MS-T(2NN) but are subsets of the complete set of torsional conformers considered by the MS-T method. Overall, the present method provides a mathematically rigorous and computationally effective diagnosis tool to assess various MS-T methods dealing with the torsional anharmonicity of large molecules in the partition function calculation. |
| 分类号 | 二类 |
| WOS研究方向 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000878539300001 |
| 资助机构 | National Natural Science Foundation of China [52176134] ; Hong Kong Polytechnic University (G-UAHP) |
| 其他责任者 | Zhang, P |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/91457]  |
| 专题 | 力学研究所_高温气体动力学国家重点实验室 |
| 推荐引用方式 GB/T 7714 | Chi, Yicheng,Meng, Qinghui,He, Chengming,et al. Metric-Based Assessment Method for MS-T Formalism with Small Subsets of Torsional Conformers[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 44,2022,126:8305-8314. |
| APA | Chi, Yicheng,Meng, Qinghui,He, Chengming,&Zhang, Peng.(2022).Metric-Based Assessment Method for MS-T Formalism with Small Subsets of Torsional Conformers.JOURNAL OF PHYSICAL CHEMISTRY A,126,8305-8314. |
| MLA | Chi, Yicheng,et al."Metric-Based Assessment Method for MS-T Formalism with Small Subsets of Torsional Conformers".JOURNAL OF PHYSICAL CHEMISTRY A 126(2022):8305-8314. |
入库方式： OAI收割
来源：力学研究所
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