Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 110, Issue 3, Pages 218-223Publisher
SPRINGER-VERLAG
DOI: 10.1007/s00214-003-0467-x
Keywords
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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