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Efficiently Calculating Anharmonic Frequencies of Molecular Vibration by Molecular Dynamics Trajectory Analysis
Wang, Shaoqing
Corresponding AuthorWang, Shaoqing(sqwang@imr.ac.cn)
2019-05-01
Source PublicationACS OMEGA
ISSN2470-1343
Volume4Issue:5Pages:9271-9283
AbstractTwo 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 OrganizationCAS Frontier Science Research Project ; National Key R&D Program of China ; National Natural Science Foundation of China
DOI10.1021/acsomega.8b03364
Indexed BySCI
Language英语
Funding ProjectCAS Frontier Science Research Project[QYZDJ-SSW-JSC015] ; National Key R&D Program of China[2016YFB0701302] ; National Natural Science Foundation of China[51471164]
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
WOS IDWOS:000470094000153
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:12[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/133658
Collection中国科学院金属研究所
Corresponding AuthorWang, Shaoqing
AffiliationChinese 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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