Modeling of HXeBr in CO2 and Xe environments: Structure, energetics and vibrational spectra

被引：20

作者：

Cohen, Arik ^{[1
]}

Tsuge, Masashi ^{[2
]}

Khriachtchev, Leonid ^{[2
]}

Rasanen, Markku ^{[2
]}

Gerber, R. Benny ^{[1
,2
,3
]}

机构：

[1] Hebrew Univ Jerusalem, Dept Phys Chem, IL-91904 Jerusalem, Israel

[2] Univ Helsinki, Dept Chem, FIN-00014 Helsinki, Finland

[3] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA

来源：

CHEMICAL PHYSICS LETTERS | 2014年 / 594卷

基金：

芬兰科学院;

关键词：

AB-INITIO CALCULATION; NOBLE-GAS HYDRIDES; NEUTRAL RARE-GAS; XENON HYDRIDES; MOLECULES; HARF; MATRIX; HXECL; WATER; SPECTROSCOPY;

D O I：

10.1016/j.cplett.2014.01.021

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：

HXeBr in CO2 and Xe environments is modeled at the B3LYP-D level of theory, using a full single shell of CO2 molecules and Xe atoms around the HXeBr molecule. For the CO2 environment, the optimized structure indicates a double substitutional site in the otherwise approximately preserved structure of solid CO2. The calculated vibrational spectra and energetic properties indicate strong interactions of HXeBr with the CO2 environment, which is significantly stronger than in the case of the Xe environment. The H-Xe stretching frequency obtained by a variant of the anharmonic VSCF method is in good accord with the available experimental data. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：18 / 22

页数：5

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