One‐electron diatomics in momentum space. V. Nonvariational LCAO approach
作者： Toshikatsu Koga , Toshiyuki Matsuhashi
DOI: 10.1063/1.455168
关键词:
摘要: The Fock transformation reduces the momentum‐space Schrodinger equation for one‐electron diatomics to a homogeneous Fredholm‐type integral with degenerate kernel. Two nonvariational linear combination of atomic orbitals (LCAO) solutions this are rederived in systematic manner and their mutual relation is clarified. upper boundness these proved explicitly. Relative superiority two discussed theoretically based on convergence rates. LCAO method shown reproduce exact electronic energy hydrogen molecular ion at various internuclear distances.
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