ISSN print edition: 0366-6352
ISSN electronic edition: 1336-9075
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Nonadiabatic effects in the interaction of atomic hydrogen with a lithium metal cluster

J. Vojtík and J. Fišer

J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, CS-182 23 Prague


Abstract: The effect of change of the adsorption site position on mutual arrangement and nonadiabatic coupling between the two lowest singlet potential energy surfaces of the Li9(4,1,4)-H system is studied for a normal approach of hydrogen to the cluster surface. The potentials and nonadiabatic coupling elements are obtained using the diatomics-in-molecules method. The changes in the extent of nonadiabatic behaviour of the system caused by changes of the position of the adsorption site are predicted to be quite pronounced.

Full paper in Portable Document Format: 446a815.pdf


Chemical Papers 44 (6) 815–824 (1990)

Monday, July 26, 2021

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