The electronic spectrum of VCr
(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:
https://lup.lub.lu.se/record/294752
- author
- Andersson, Kerstin LU
- organization
- publishing date
- 2003
- 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}}, }