4.2 Article

The electronic spectrum of VCr

期刊

THEORETICAL CHEMISTRY ACCOUNTS
卷 110, 期 3, 页码 218-223

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SPRINGER-VERLAG
DOI: 10.1007/s00214-003-0467-x

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complete-active-space self-consistent field/complete-active-space second-order perturbation theory; potential-energy curves; spectroscopic constants

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The electronic spectrum of VCr has been studied using the complete-active-space self-consistent field complete-active-space second-order perturbation theory approach. Potential-energy curves for 12 electronic states have been computed. Transition energies, with respect to the X(2)Delta ground state, for some of the calculated electronic states are (with possible experimental values within parentheses) 0.53 eV (0.56) for A(2)Sigma(+), 1.03 eV (1. 14) for A(4)Delta, 1.20 eV (1.14) for B(2)Delta, 1.45 eV (1.51) for B(4)Delta, 1.60 eV (1.51, 1.78) for C(2)Delta, and 1.61 eV (1.63) for A(4)Sigma(-).

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