Recovering Intrinsic Fragmental Vibrations Using the Generalized Subsystem Vibrational Analysis
Tao, Yunwen1; Tian, Chuan2; Verma, Niraj1; Zou, Wenli3; Wang, Chao4; Cremer, Dieter1; Kraka, Elfi1
刊名JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2018-05-01
卷号14期号:5页码:2558-2569
ISSN号1549-9618
DOI10.1021/acs.jctc.7b01171
英文摘要

Normal vibrational modes are generally delocalized over the molecular system, which makes it difficult to assign certain vibrations to specific fragments or functional groups. We introduce a new approach, the Generalized Subsystem Vibrational Analysis (GSVA), to extract the intrinsic fragmental vibrations of any fragment/subsystem from the whole system via the evaluation of the corresponding effective Hessian matrix. The retention of the curvature information with regard to the potential energy surface for the effective Hessian matrix endows our approach with a concrete physical basis and enables the normal vibrational modes of different molecular systems to be legitimately comparable. Furthermore, the intrinsic fragmental vibrations act as a new link between the Konkoli-Cremer local vibrational modes and the normal vibrational modes.

资助项目Natural Science Foundation[1464906]
WOS关键词BLOCK HESSIAN APPROACH ; ELECTROSTATIC POTENTIALS ; DENSITY FUNCTIONALS ; ORGANIC-MOLECULES ; WAVE-FUNCTIONS ; NORMAL-MODES ; AB-INITIO ; SPECTRA ; FREQUENCIES ; BOND
WOS研究方向Chemistry ; Physics
语种英语
出版者AMER CHEMICAL SOC
WOS记录号WOS:000431926500025
内容类型期刊论文
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/36741]  
专题合肥物质科学研究院_中国科学院核能安全技术研究所
通讯作者Kraka, Elfi
作者单位1.Southern Methodist Univ, Dept Chem, 3215 Daniel Ave, Dallas, TX 75275 USA
2.SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA
3.Northwest Univ, Inst Modern Phys, Xian 710127, Shaanxi, Peoples R China
4.Chinese Acad Sci, Inst Nucl Energy Safety Technol, Hefei 230031, Anhui, Peoples R China
推荐引用方式
GB/T 7714
Tao, Yunwen,Tian, Chuan,Verma, Niraj,et al. Recovering Intrinsic Fragmental Vibrations Using the Generalized Subsystem Vibrational Analysis[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2018,14(5):2558-2569.
APA Tao, Yunwen.,Tian, Chuan.,Verma, Niraj.,Zou, Wenli.,Wang, Chao.,...&Kraka, Elfi.(2018).Recovering Intrinsic Fragmental Vibrations Using the Generalized Subsystem Vibrational Analysis.JOURNAL OF CHEMICAL THEORY AND COMPUTATION,14(5),2558-2569.
MLA Tao, Yunwen,et al."Recovering Intrinsic Fragmental Vibrations Using the Generalized Subsystem Vibrational Analysis".JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14.5(2018):2558-2569.
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