Theory and efficient computation of differential vibrational spectra (vol 140, 144109, 2014)

被引：3

作者：

Sakaguchi, Suguru ^{[1
]}

Ishiyama, Tatsuya ^{[1
]}

Morita, Akihiro ^{[1
,2
]}

机构：

[1] Tohoku Univ, Grad Sch Sci, Dept Chem, Sendai, Miyagi 9808578, Japan

[2] Kyoto Univ, ESICB, Kyoto 6158520, Japan

来源：

JOURNAL OF CHEMICAL PHYSICS | 2014年 / 141卷 / 14期

关键词：

D O I：

10.1063/1.4897417

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We developed a general computational scheme for differential spectra on the basis of time correlation function and perturbation theory. The scheme provides a quite efficient route to evaluate small differential spectra by molecular dynamics simulation instead of the straightforward subtraction of two spectra. Applications of this scheme have demonstrated that the proposed route is accurate and far more efficient in several orders of magnitude. The present method enables us to analyze a variety of experimental differential spectra using molecular dynamics simulation. (C) 2014 AIP Publishing LLC.

引用

页数：1

共 21 条

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