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
收藏
页码：243 / 247
页数：5
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