Local vibrational modes of the water dimer - Comparison of theory and experiment

被引：99

作者：

Kalescky, R. ^{[1
]}

Zou, W. ^{[1
]}

Kraka, E. ^{[1
]}

Cremer, D. ^{[1
]}

机构：

[1] So Methodist Univ, Dept Chem, Dallas, TX 75275 USA

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 554卷

基金：

美国国家科学基金会;

关键词：

AB-INITIO CALCULATIONS; MATRIX INFRARED DATA; 90 CM(-1); SPECTROSCOPY; SPECTRA; (H2O)(2);

D O I：

10.1016/j.cplett.2012.10.047

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：

Local and normal vibrational modes of the water dimer are calculated at the CCSD(T)/CBS level of theory. The local H-bond stretching frequency is 528 cm(-1) compared to a normal mode stretching frequency of just 143 cm(-1). The adiabatic connection scheme between local and normal vibrational modes reveals that the lowering is due to mass coupling, a change in the anharmonicity, and coupling with the local HOH bending modes. The local mode stretching force constant is related to the strength of the H-bond whereas the normal mode stretching force constant and frequency lead to an erroneous underestimation of the H-bond strength. (C) 2012 Published by Elsevier B.V.

引用

页码：243 / 247

页数：5

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