APPLICATION OF NORMAL MODE ANALYSIS IN MOLECULAR-DYNAMICS SIMULATION OF MODEL ALKANES

被引：18

作者：

CARDINI, G

SCHETTINO, V

机构：

[1] Laboratorio di Spettroscopia Molecolare, Dipartimento di Chimica, Università di Firenze., 50121 Florence

来源：

CHEMICAL PHYSICS | 1990年 / 146卷 / 1-2期

关键词：

D O I：

10.1016/0301-0104(90)90013-Y

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：

The vibrational properties of model alkanes are extracted from a molecular dynamics simulation. Infoimation on the vibrational frequencies and normal modes of n-alkanes from C3 to C22 is obtained through the power spectra of appropriate correlation functions. The all-trans configuration is considered. For n-butane both the trans and the gauche configuration are investigated. © 1990.

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页码：147 / 153

页数：7

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