Anharmonicity of Weakly Bound M+−H2 Complexes

Supplemental Files
Date
2011-03-01
Authors
De Silva, Nuwan
Njegic, Bosiljka
Gordon, Mark
Gordon, Mark
Major Professor
Advisor
Committee Member
Journal Title
Journal ISSN
Volume Title
Publisher
Altmetrics
Authors
Research Projects
Organizational Units
Chemistry
Organizational Unit
Journal Issue
Series
Department
Chemistry
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.

Description
Keywords
Citation
DOI
Collections