POLIR: Polarizable, flexible, transferable water potential optimized for IR spectroscopy

被引：46

作者：

Mankoo, Parminder K. ^{[1
,2
]}

Keyes, Thomas ^{[1
]}

机构：

[1] Boston Univ, Dept Chem, Boston, MA 02215 USA

[2] Johns Hopkins Univ, Inst Computat Med, Dept Biomed Engn, Baltimore, MD 21218 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 129卷 / 03期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1063/1.2948966

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：

A polarizable, flexible and transferable potential for water, POLIR, is presented. In addition to providing a good description of the usual structural and kinetic properties, POLIR correctly describes the vibrational frequencies, absolute infrared intensities, and HOH angle in clusters, liquid water, and ice, offering the possibility of a comprehensive classical theory of vibrational spectroscopy. The high degree of transferability suggests applications to solvation and to water that is confined, interfacial, and under the extreme conditions encountered in the geological and planetary sciences. (C) 2008 American Institute of Physics.

引用

页数：9

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