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- W1992255637 abstract "Abstract State-averaged complete active space MCSCF (CASSCF) followed by second-order configuration interaction (SOCI) calculations are carried out on several low-lying electronic states of ZrH+ and NbH+. The ground state of ZrH+ is found to be a 3Δ state ( r e = 1.825 A , ωe = 1752 cm−1) with a very low-lying excited state of 3Φ symmetry ( r e = 1.841 A , ωe = 1714 cm−1). The NbH+ ion has 4Δ state as the ground state ( r e = 1.746 A , ωe = 1841 cm−1) with a nearly degenerate state of the 4Π symmetry ( r e = 1.768 A , ωe = 1826 cm−1). The dissociation energies D0 (ZrH+) D0 (NbH+) are calculated to be 56.8 and 54 kcal/mol, compared to experimental values of 54 ± 3 and 53 ± 3 for ZrH+ and NbH+, respectively. The nature of low-lying states is analyzed." @default.
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- W1992255637 date "1991-07-01" @default.
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- W1992255637 title "Electronic states and potential energy curves of ZrH+ and NbH+" @default.
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- W1992255637 doi "https://doi.org/10.1016/0022-2852(91)90051-b" @default.
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