The electronic spectrum of VCr
(2003) In Theoretical Chemistry Accounts 110(3). p.218223 Abstract
 The electronic spectrum of VCr has been studied using the completeactivespace selfconsistent field completeactivespace secondorder perturbation theory approach. Potentialenergy 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().
Please use this url to cite or link to this publication:
http://lup.lub.lu.se/record/294752
 author
 Andersson, Kerstin ^{LU}
 organization
 publishing date
 2003
 type
 Contribution to journal
 publication status
 published
 subject
 keywords
 completeactivespace selfconsistent field/completeactivespace, secondorder perturbation theory, potentialenergy curves, spectroscopic constants
 in
 Theoretical Chemistry Accounts
 volume
 110
 issue
 3
 pages
 218  223
 publisher
 Springer
 external identifiers

 wos:000186604300016
 scopus:0242438176
 ISSN
 1432881X
 DOI
 10.1007/s002140030467x
 language
 English
 LU publication?
 yes
 id
 80227bc484ec4f0ca651b1b73205c232 (old id 294752)
 date added to LUP
 20070822 11:57:28
 date last changed
 20180107 09:23:52
@article{80227bc484ec4f0ca651b1b73205c232, abstract = {The electronic spectrum of VCr has been studied using the completeactivespace selfconsistent field completeactivespace secondorder perturbation theory approach. Potentialenergy 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().}, author = {Andersson, Kerstin}, issn = {1432881X}, keyword = {completeactivespace selfconsistent field/completeactivespace,secondorder perturbation theory,potentialenergy curves,spectroscopic constants}, language = {eng}, number = {3}, pages = {218223}, publisher = {Springer}, series = {Theoretical Chemistry Accounts}, title = {The electronic spectrum of VCr}, url = {http://dx.doi.org/10.1007/s002140030467x}, volume = {110}, year = {2003}, }