Normal-mode analysis without the Hessian: A driven molecular-dynamics approach

被引：36

作者：

Bowman, JM ^{[1
]}

Zhang, XB

Brown, A

机构：

[1] Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA

[2] Emory Univ, Dept Chem, Atlanta, GA 30322 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2003年 / 119卷 / 02期

关键词：

D O I：

10.1063/1.1578475

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 point out that normal modes and frequencies of molecules and molecular complexes can be obtained directly from a harmonically driven molecular dynamics calculation. We illustrate this approach for HOD and H5O2+ and then discuss its potential advantages over the standard Hessian-based approach for large molecules. (C) 2003 American Institute of Physics.

引用

页码：646 / 650

页数：5

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