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• W2952242904 endingPage "4719" @default.
• W2952242904 startingPage "4707" @default.
• W2952242904 abstract "The dissociation energy curves of low-lying spin-mixed states for Group 5 hydrides (VH, NbH, and TaH), as well as Group 3 hydrides (ScH, YH, and LaH), have been calculated by using both effective core potential (ECP) and all-electron (AE) approaches. The two approaches are based on the multiconfiguration self-consistent field (MCSCF) method, followed by second-order configuration interaction (SOCI) calculations: the first method employs an ECP basis set proposed by Stevens and co-workers (SBKJC) augmented by a set of polarization functions, and spin−orbit coupling effects are estimated with a one-electron approximation, using effective nuclear charges. The second method employs a double-ζ basis set developed by Huzinaga (MIDI) and three sets of p functions are added to both transition element and hydrogen and one set of f functions is also added to the transition element. The relativistic elimination of small components (RESC) scheme and full Breit−Pauli Hamiltonian are employed in the AE approaches to incorporate relativistic effects. The present paper reports a comprehensive set of theoretical results including the dissociation energies, equilibrium distances, electronic transition energies, harmonic frequencies, anharmonicities, and rotational constants for several low-lying spin-mixed states in the hydrides, filling a considerable gap in available data for these molecules. Transition moments are also computed among the spin-mixed states, and qualitative agreement is obtained for Group 3 hydrides in comparison with the experimental results reported by Ram and Bernath. Peak positions of emission spectra in Group 5 hydrides are also predicted." @default.
• W2952242904 created "2019-06-27" @default.
• W2952242904 creator A5000457270 @default.
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• W2952242904 date "2004-05-01" @default.
• W2952242904 modified "2023-09-26" @default.
• W2952242904 title "Dissociation Potential Curves of Low-Lying States in Transition Metal Hydrides. 2. Hydrides of Groups 3 and 5" @default.
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• W2952242904 doi "https://doi.org/10.1021/jp049839h" @default.
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