Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

3-2011

Journal or Book Title

Journal of Physical Chemistry A

Volume

115

Issue

15

First Page

3272

Last Page

3278

DOI

10.1021/jp111299m

Abstract

The anharmonicity of weakly bound complexes is studied using the vibrational self-consistent field (VSCF) approach for a series of metal cation dihydrogen (M+−H2) complexes. The H−H stretching frequency shifts of M+−H2 (M+ = Li+, Na+, B+, and Al+) 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 H−H stretching frequency of Li+−H2, B+−H2, Na+−H2, and Al+−H2 is red-shifted by 121, 202, 74, and 62 cm-1, respectively, relative to that of unbound H2. The calculated red shifts and their trends are in good agreement with the available experimental and previously calculated data. Insight into the observed trends is provided by symmetry adapted perturbation theory (SAPT).

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 115 (2011): 3272, doi:10.1021/jp111299m. Copyright 2011 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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