Anharmonicity of Weakly Bound Li+-(H2)n (n=1-3) Complexes

被引：6

作者：

De Silva, Nuwan ^{[1
]}

Njegic, Bosiljka ^{[1
]}

Gordon, Mark S. ^{[1
]}

机构：

[1] Iowa State Univ, Dept Chem, Ames, IA 50011 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2012年 / 116卷 / 49期

基金：

美国国家科学基金会;

关键词：

SELF-CONSISTENT-FIELD; HYDROGEN-STORAGE; HYDRIDES; LITHIUM; STATES; H2CO;

D O I：

10.1021/jp306647s

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：

The anharmonicity of Li+-(H-2)(n) (n = 1, 2, and 3) complexes is studied using the vibrational self-consistent field (VSCF) approach. The H-H stretching frequency shifts of Li+-(H-2)(n) complexes are calculated with the coupled-cluster method including all single and double excitations with perturbative triples (CCSD(T)) level of theory with the cc-pVTZ basis set. The calculated IR active H-H stretching frequency in Li+-H-2, Li+-(H-2)(2) and Li+-(H-2)(3) is red-shifted by 121, 109, and 96-99 cm(-1), respectively, relative to that of isolated H-2. The calculated red shifts and their trends are in good agreement with the available experimental data.

引用

页码：12148 / 12152

页数：5

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