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The electronic spectrum of VCr

Andersson, Kerstin LU (2003) In Theoretical Chemistry Accounts 110(3). p.218-223
Abstract
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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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
complete-active-space self-consistent field/complete-active-space, second-order perturbation theory, potential-energy curves, spectroscopic constants
in
Theoretical Chemistry Accounts
volume
110
issue
3
pages
218 - 223
publisher
Springer
external identifiers
  • wos:000186604300016
  • scopus:0242438176
ISSN
1432-881X
DOI
10.1007/s00214-003-0467-x
language
English
LU publication?
yes
id
80227bc4-84ec-4f0c-a651-b1b73205c232 (old id 294752)
date added to LUP
2007-08-22 11:57:28
date last changed
2017-08-20 04:27:35
@article{80227bc4-84ec-4f0c-a651-b1b73205c232,
  abstract     = {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(-).},
  author       = {Andersson, Kerstin},
  issn         = {1432-881X},
  keyword      = {complete-active-space self-consistent field/complete-active-space,second-order perturbation theory,potential-energy curves,spectroscopic constants},
  language     = {eng},
  number       = {3},
  pages        = {218--223},
  publisher    = {Springer},
  series       = {Theoretical Chemistry Accounts},
  title        = {The electronic spectrum of VCr},
  url          = {http://dx.doi.org/10.1007/s00214-003-0467-x},
  volume       = {110},
  year         = {2003},
}