On the influence of the water electrostatic field on the amide group vibrational frequencies

被引：36

作者：

Bour, P ^{[1
]}

机构：

[1] Acad Sci Czech Republ, Inst Organ Chem & Biochem, CR-16610 Prague 6, Czech Republic

来源：

JOURNAL OF CHEMICAL PHYSICS | 2004年 / 121卷 / 16期

关键词：

D O I：

10.1063/1.1810138

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：

For clusters of N-methylacetamide and water molecules the performance of the fixed-charged approximation was tested against continuum and explicit ab initio models. The dispersion of the vibrational frequencies when constant electrostatic potential was maintained at the solute atoms was compared to the distribution caused by geometry fluctuations. (C) 2004 American Institute of Physics.

引用

页码：7545 / 7548

页数：4

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