The electronic spectrum of VCr
2003 (English)In: Theoretical Chemistry Accounts, volume 110, number 3Article in journal (Refereed)
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^2Delta ground state, for some of the calculated electronic states are (with possible experimental values within parentheses): 0.53 eV (0.56) for A^2Sigma+, 1.03 eV (1.14) for A^4Delta, 1.20 eV (1.14) for B^2Delta, 1.45 eV (1.51) for B^4Delta, 1.60 eV (1.51, 1.78) for C^2Delta, and 1.61 eV (1.63) for A^4Sigma^-.
Place, publisher, year, edition, pages
Heidelberg: Springer , 2003.
VCr, complete-active-space self-consistent field, complete-active-space second-order perturbation theory, potential-energy curves, spectroscopic constants
IdentifiersURN: urn:nbn:se:kau:diva-24403OAI: oai:DiVA.org:kau-24403DiVA: diva2:598170