期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 110, 期 3, 页码 218-223出版社
SPRINGER-VERLAG
DOI: 10.1007/s00214-003-0467-x
关键词
complete-active-space self-consistent field/complete-active-space second-order perturbation theory; potential-energy curves; spectroscopic constants
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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