Collision for Li⁺+He System. I. Potential Curves and Non-Adiabatic Coupling Matrix Elements

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The potential curves and the non-adiabatic coupling matrix elements for the Li⁺+He collision system were computed. The SCF molecular orbitals were constructed with the CGTO atomic bases centered on each nucleus and the center of mass of two nuclei. The SCF and CI calculations were done at various internuclear distances in the range of 0.1∼25.0 a.u. The potential energies and the wavefunctions were calculated with good approximation over whole internuclear distance. The non-adiabatic coupling matrix elements were calculated with the tentative method in which the ETF are approximately taken into account.