Efficiently Calculating Anharmonic Frequencies of Molecular Vibration by Molecular Dynamics Trajectory Analysis

doi:10.1021/acsomega.8b03364

IMR OpenIR

	Efficiently Calculating Anharmonic Frequencies of Molecular Vibration by Molecular Dynamics Trajectory Analysis
	Wang, Shaoqing
通讯作者	Wang, Shaoqing(sqwang@imr.ac.cn)
	2019-05-01
发表期刊	ACS OMEGA
ISSN	2470-1343
卷号	4 期号:5 页码:9271-9283
摘要	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.
资助者	CAS Frontier Science Research Project ; National Key R&D Program of China ; National Natural Science Foundation of China
DOI	10.1021/acsomega.8b03364
收录类别	SCI
语种	英语
资助项目	CAS Frontier Science Research Project[QYZDJ-SSW-JSC015] ; National Key R&D Program of China[2016YFB0701302] ; National Natural Science Foundation of China[51471164]
WOS研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:000470094000153
出版者	AMER CHEMICAL SOC
引用统计	被引频次：23[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/133660
专题	中国科学院金属研究所
通讯作者	Wang, Shaoqing
作者单位	Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China
推荐引用方式 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.