Widening of the hydrogen bonded OH-streching bands due to the wagging and OO-stretching modes in H2O•H2O

被引：12

作者：

Garden, Anna L. ^{[2
]}

Halonen, Lauri ^{[3
]}

Kjaergaard, Henrik G. ^{[1
]}

机构：

[1] Univ Copenhagen, Dept Chem, DK-2100 Copenhagen O, Denmark

[2] Univ Otago, Dept Chem, Dunedin, New Zealand

[3] Univ Helsinki, Dept Chem, Phys Chem Lab, FIN-00014 Helsinki, Finland

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 513卷 / 4-6期

基金：

芬兰科学院;

关键词：

INTERNAL METHYL ROTATION; WATER DIMER; OVERTONE SPECTRA; SPECTROSCOPY; ABSORPTION; TRANSITIONS; INTENSITIES;

D O I：

10.1016/j.cplett.2011.07.051

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：

We have calculated band profiles of the hydrogen bonded OH-stretching bands in H2O center dot H2O, using a local mode Hamiltonian which includes the low-energy acceptor wagging and the high energy OH-stretching motion. We use the method previously developed for coupling of OH- and OO-stretching modes. Our current results confirms that low frequency modes will lead to wider OH-stretching bands. The spread of intensity and shape of the profile from coupling to the acceptor wagging mode is different to that found from coupling to the OO-stretching mode. Combination of both results yields an OH-stretching band profile, which is around 250 cm(-1) wide in the third OH-stretching overtone. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：167 / 172

页数：6

共 26 条

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