IMR OpenIR
Efficiently Calculating Anharmonic Frequencies of Molecular Vibration by Molecular Dynamics Trajectory Analysis
Wang, Shaoqing
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.
Indexed BySCI
Language英语
WOS IDWOS:000470094000153
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/81118
Collection中国科学院金属研究所
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Wang, Shaoqing]'s Articles
Baidu academic
Similar articles in Baidu academic
[Wang, Shaoqing]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Wang, Shaoqing]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.