Journal or Book Title
Journal of Physical Chemistry A
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.
American Chemical Society
De Silva, Nuwan; Njegic, Bosiljka; and Gordon, Mark S., "Anharmonicity of Weakly Bound Li+−(H2)n (n = 1−3) Complexes" (2012). Chemistry Publications. 608.