| Efficiently Calculating Anharmonic Frequencies of Molecular Vibration by Molecular Dynamics Trajectory Analysis | |
| Wang, Shaoqing | |
| Corresponding Author | Wang, Shaoqing(sqwang@imr.ac.cn) |
| 2019-05-01 | |
| Source Publication | ACS OMEGA
 |
| ISSN | 2470-1343 |
| Volume | 4Issue:5Pages:9271-9283 |
| Abstract | Two efficient methods, the Eckart frame algorithm and the multiorder derivative algorithm, for vibrational frequency calculation directly based on the raw data of atomic trajectory from the state-of-the-art first-principles molecular dynamics simulation are presented. The Eckart frame approach is robust to retrieve the full set of anharmonic fundamental frequencies of any molecule from the atomic trajectory for a sufficiently long molecular dynamics simulation at a temperature close to 0 K. In addition to the fundamental vibrational frequencies, the multiorder derivative approach is universal for the calculations of vibrational frequencies based on the molecular dynamics result in a wide range of temperatures. The accuracy, efficiency, and applicability of these two methods are demonstrated through several successful examples in calculating the anharmonic fundamental vibrational frequencies of methane, ethylene, water, and cyclobutadiene. |
| Funding Organization | CAS Frontier Science Research Project ; National Key R&D Program of China ; National Natural Science Foundation of China |
| DOI | 10.1021/acsomega.8b03364 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | CAS Frontier Science Research Project[QYZDJ-SSW-JSC015] ; National Key R&D Program of China[2016YFB0701302] ; National Natural Science Foundation of China[51471164] |
| WOS Research Area | Chemistry |
| WOS Subject | Chemistry, Multidisciplinary |
| WOS ID | WOS:000470094000153 |
| Publisher | AMER CHEMICAL SOC |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/133660 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Wang, Shaoqing |
| Affiliation | Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China |
| Recommended Citation GB/T 7714 | Wang, Shaoqing. Efficiently Calculating Anharmonic Frequencies of Molecular Vibration by Molecular Dynamics Trajectory Analysis[J]. ACS OMEGA,2019,4(5):9271-9283. |
| APA | Wang, Shaoqing.(2019).Efficiently Calculating Anharmonic Frequencies of Molecular Vibration by Molecular Dynamics Trajectory Analysis.ACS OMEGA,4(5),9271-9283. |
| MLA | Wang, Shaoqing."Efficiently Calculating Anharmonic Frequencies of Molecular Vibration by Molecular Dynamics Trajectory Analysis".ACS OMEGA 4.5(2019):9271-9283. |
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