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• W1974700238 abstract "We report configuration interaction calculations as a function of internuclear distance for the nine states of O2 corresponding to the (3σg)2 (1πu)4 (1πg)2 and (3σg)2 (1πu)3 (1πg)3 configurations, that is, X 3Σ−g, a 1Δg, b 1Σ+g, c 1Σ+g, C 3Δu, A 3Σ+u, B 3Σ−u, 1Δu, 1Σ+u. By using the generalized valence bond (GVB) orbitals of the X 3Σ−g state, we obtain good quality GVB–CI wavefunctions with only a moderate number of configurations (72 to 98 spatial configurations) despite the use of a large basis set (double-zeta plus d polarization functions). The calculated De for the X 3Σ−g state is 4.88 eV, 93% of the experimental value. The calculated adiabatic excitation energies are on the average about 0.1 eV from the experimental values." @default.
• W1974700238 created "2016-06-24" @default.
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• W1974700238 creator A5083086127 @default.
• W1974700238 date "1975-10-15" @default.
• W1974700238 modified "2023-09-27" @default.
• W1974700238 title "Configuration interaction studies on low-lying states of O2" @default.
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• W1974700238 doi "https://doi.org/10.1063/1.431791" @default.
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