Calculation of non-adiabatic coupling matrix elements in the molecular orbital expansion method

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紀要論文

Calculation of adiabatic potentials and corresponding non-adiabatic coupling matrix elements has been carried out rigorously for HLi^+ system by using the ALCHEMY. The adiabatic potentials and some of the coupling matrix elements are compared with those previously obtained, and are found to be in good agreement. For some states, however, the present results are found to be more in the high precision. We have carried out the preliminary study of collision dynamics by solving the coupled equation derived, and some tentative results are included.

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