Skip to main content

Lund University Publications

LUND UNIVERSITY LIBRARIES

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(-).
Please use this url to cite or link to this publication:
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
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
80227bc4-84ec-4f0c-a651-b1b73205c232 (old id 294752)
date added to LUP
2016-04-01 16:35:59
date last changed
2023-01-05 00:54:42
@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}},
  keywords     = {{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}},
  doi          = {{10.1007/s00214-003-0467-x}},
  volume       = {{110}},
  year         = {{2003}},
}