One-electron diatomics in momentum space. VII. Nonvariational approach to ground and excited states of heteronuclear systems

Koga, Toshikatsu; Horiguchi, Takehide; Ishikawa, Yasuyuki
July 1991
Journal of Chemical Physics;7/15/1991, Vol. 95 Issue 2, p1086
Academic Journal
The nonvariational method proposed previously for the solution of the momentum-space Schrödinger equation is applied to the ground and various excited states of one-electron heteronuclear diatomic systems. Detailed numerical results are reported for 34 electronic states of the HeH2+ system. The method is demonstrated to give highly accurate electronic energies for heteronuclear systems as for the case of the homonuclear H+2 system.


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