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• W1972569145 abstract "We compute the properties of twelve electronic states (of singlet, triplet and quintet spin multiplicities) of zr3 using the complete active space multiconfiguration self-consistent field (CAS-MCSCF) method followed by multireference singles + doubles configuration interaction (MRSDCI) calculations. We find two nearly degenerate states (1A1, 3B1) as candidates for the ground state of Zr3 at the MRSDCI level. The 1A1 state exhibits a double minimum due to an avoided crossing." @default.
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• W1972569145 date "1994-12-01" @default.
• W1972569145 modified "2023-10-17" @default.
• W1972569145 title "Twelve electronic states and potential energy surface of Zr3" @default.
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• W1972569145 doi "https://doi.org/10.1016/0009-2614(94)01290-3" @default.
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