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• W2025378141 abstract "Self-consistent field and large-scale configuration interaction (CI) calculations were carried out for the isoelectronic molecules OF2, HNF2, and CH2F2 at the experimental equilibrium geometry. For each molecule, seven vertical ionization potentials were computed using frozen-orbital (FO) CI as well as relaxed-orbital (RO) CI and compared with the observed values. The results indicate that, for the lowest cationic state of each symmetry, both FOCI plus quadruples corrections and ROCI plus quadrupole corrections give reliable values for the vertical ionization potentials. For the higher-energy states, however, the perturbation approaches of Green's functions and ordinary third-order Rayleigh—Schrödinger perturbation theory appear to be superior." @default.
• W2025378141 created "2016-06-24" @default.
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• W2025378141 date "1981-03-01" @default.
• W2025378141 modified "2023-09-24" @default.
• W2025378141 title "Calculation of the vertical ionization potentials of oxygen difluoride, difluoramine, and difluoromethane by configuration interaction" @default.
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• W2025378141 doi "https://doi.org/10.1016/0301-0104(81)80270-4" @default.
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