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- W2031207260 abstract "Earlier definitions of valencies of atoms, molecules, and molecular orbitals are extended to configuration interaction (CI) wave functions. Using these definitions, valencies both at equilibrium and nonequilibrium geometries of molecules are calculated at the CI level and compared with non-CI results. CI valency correlation diagrams are obtained. Valency variation with bond length using correlated wave functions is found to behave properly unlike in the case of SCF wave functions." @default.
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- W2031207260 date "1990-05-01" @default.
- W2031207260 modified "2023-09-27" @default.
- W2031207260 title "Dependence of valency on geometry for configuration interaction wave functions" @default.
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- W2031207260 doi "https://doi.org/10.1002/qua.560370507" @default.
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