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- W2063847296 abstract "The optimized geometries of eleven low-lying electronic states of B2 are obtained by use of an energy gradient, SCF and second-order configuration interaction (SOCI) energy minimization methods with a standard 6-31G∗ basis set. Transition energy (Et) values are given at an accurate SOCI level and, based on the good agreement between calculated and observed hEat values, the Douglas-Herzberg transition is assigned to transition from the C3Σu− to the X3Σg− state. In addition, vibrational frequencies have been reported for all given states with the model potential function method." @default.
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- W2063847296 date "1993-06-01" @default.
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- W2063847296 title "The singly and doubly excited states of B2 and their spectra" @default.
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- W2063847296 doi "https://doi.org/10.1016/0166-1280(93)85013-o" @default.
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