Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

11-2012

Journal or Book Title

Journal of Physical Chemistry A

Volume

116

Issue

49

First Page

12148

Last Page

12152

DOI

10.1021/jp306647s

Abstract

The anharmonicity of Li+–(H2)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+–(H2)ncomplexes 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+–H2, Li+–(H2)2 and Li+–(H2)3 is red-shifted by 121, 109, and 96–99 cm–1, respectively, relative to that of isolated H2. The calculated red shifts and their trends are in good agreement with the available experimental data.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 116 (2012): 12148, doi:10.1021/jp306647s. Copyright 2012 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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