Collect. Czech. Chem. Commun. 1985, 50, 1010-1021

Nonadiabatic coupling in the Li2-Li2+ system

Jan Vojtík, Alena Krtková and Rudolf Polák

The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 121 38 Prague 2


Nonadiabatic coupling between the lowest two doublet potential energy surfaces of the Li2-Li2+ system is calculated using the semiempirical VB technique of diatomics-in-molecules (DIM). Location of nonadiabatic region in the configuration space and basic characteristics of the system in nonadiabatic and asymptotic regions are used to discuss the influence of the nonadiabatic effects on the behaviour of the Li2-Li2+ system under chemical conditions.