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- W2041670570 abstract "Complete active space MCSCF (CASSCF) followed by second-order configuration interaction (SOCI) and relativistic configuration interaction (RCI) calculations are carried out on thirty-six electronic states of ZrH. The spectroscopic properties of these states are calculated which lie below 14000 cm−1. The ground state is found to be a 2Δ32 state with low-lying 2Δ52, 2Π1232 and 4Φ32,52,72,92 states. The dissociation energy of ZrH is calculated to be 2.64 eV. The ZrH bonding exhibits considerable ionic character and 4d5s5p hybridization in all the electronic states." @default.
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- W2041670570 date "1989-02-01" @default.
- W2041670570 modified "2023-10-17" @default.
- W2041670570 title "Spectroscopic properties and potential energy curves of thirty-six electronic states of ZrH" @default.
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- W2041670570 doi "https://doi.org/10.1016/0009-2614(89)87145-3" @default.
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