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The electronic spectrum of VCr
Karlstad University, Faculty of Economic Sciences, Communication and IT, Department of Computer Science. Karlstad University, Faculty of Economic Sciences, Communication and IT, Centre for HumanIT.ORCID iD: 0000-0001-6302-7006
2003 (English)In: Theoretical Chemistry Accounts, volume 110, number 3Article in journal (Refereed)
Abstract [en]

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.
Keyword [en]
VCr, complete-active-space self-consistent field, complete-active-space second-order perturbation theory, potential-energy curves, spectroscopic constants
Identifiers
URN: urn:nbn:se:kau:diva-24403OAI: oai:DiVA.org:kau-24403DiVA: diva2:598170
Available from: 2013-01-22 Created: 2013-01-22 Last updated: 2014-10-13

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