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• W2014646322 endingPage "2788" @default.
• W2014646322 startingPage "2781" @default.
• W2014646322 abstract "A method of calculating the excited state MCSCF electronic wave function by constraining it to be orthogonal to the predetermined ground state wave function was applied to calculate wave functions of the Li–H2 system near the center of a conical intersection of the lowest two potential energy surfaces. Combined with an additional nonorthogonal configuration interaction process, it has proved to be an efficient method to get systems of wave functions that are continuous throughout whole geometries. Qualitative characters of wave functions near the center of potential crossing previously inferred have been reconfirmed." @default.
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• W2014646322 date "1989-09-01" @default.
• W2014646322 modified "2023-09-27" @default.
• W2014646322 title "Interactions of Excited Lithium Atom with Molecular Hydrogen. III. Orthogonality Constrained MCSCF+NCI Calculations of Potential Energy Surfaces and Electronic Wave Functions in the Potential Crossing Region" @default.
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• W2014646322 doi "https://doi.org/10.1246/bcsj.62.2781" @default.
• W2014646322 hasPublicationYear "1989" @default.
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