Collect. Czech. Chem. Commun. 1986, 51, 2057-2062

Vibrational energies of H3+ and Li3+ based on the diatomics-in-molecules potentials

Jan Vojtíka, Vladimír Špirkoa and Per Jensenb

a The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 121 38 Prague 2, Czechoslovakia
b Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus C, Denmark


The present publication reports variational calculations of the vibrational energy levels for H3+, D3+, 6Li3+, and 7Li3+, starting from potential energy surfaces generated by the DIM scheme. The vibrational energies obtained agree semiquantitatively with those based on the best ab initio potentials available. The results seem to indicate that an analogous approach might be useful in describing the vibrational motion of heavier alkali cluster cations A3+.