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• W2061058372 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)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+–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." @default.
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• W2061058372 date "2012-12-03" @default.
• W2061058372 modified "2023-10-16" @default.
• W2061058372 title "Anharmonicity of Weakly Bound Li⁺–(H₂)_<i>n</i> (<i>n</i> = 1–3) Complexes" @default.
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• W2061058372 doi "https://doi.org/10.1021/jp306647s" @default.
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