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II: Properties of Diatomic and Triatomic Molecules. A theoretical study of the X 6Σ+, A 6Σ+, and 6Δ states of CrH

Roos, Björn LU (2003) In Molecular Physics 101(1-2). p.87-91
Abstract
Results are presented from a theoretical study of the X6‡+, A6‡+ and 6j electronic states of CrH using multiconfiguration second-order perturbation theory in the multi-state formalism (MS-CASPT2). It is shown that the results for the spectroscopic constants and radiative lifetimes for the A state are in agreement with experiment and an earlier multireference configuration interaction study only if the two close lying X and A states are allowed to interact at a level of approximation that includes dynamic correlation.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Molecular Physics
volume
101
issue
1-2
pages
87 - 91
publisher
Taylor & Francis
external identifiers
  • wos:000180293100010
  • scopus:1542346823
ISSN
1362-3028
DOI
language
English
LU publication?
yes
id
e92d15e8-bc30-456f-bb4e-3093c3899553 (old id 128820)
date added to LUP
2007-07-17 13:27:26
date last changed
2018-05-29 10:48:47
@article{e92d15e8-bc30-456f-bb4e-3093c3899553,
  abstract     = {Results are presented from a theoretical study of the X6‡+, A6‡+ and 6j electronic states of CrH using multiconfiguration second-order perturbation theory in the multi-state formalism (MS-CASPT2). It is shown that the results for the spectroscopic constants and radiative lifetimes for the A state are in agreement with experiment and an earlier multireference configuration interaction study only if the two close lying X and A states are allowed to interact at a level of approximation that includes dynamic correlation.},
  author       = {Roos, Björn},
  issn         = {1362-3028},
  language     = {eng},
  number       = {1-2},
  pages        = {87--91},
  publisher    = {Taylor & Francis},
  series       = {Molecular Physics},
  title        = {II: Properties of Diatomic and Triatomic Molecules. A theoretical study of the X 6Σ+, A 6Σ+, and 6Δ states of CrH},
  url          = {http://dx.doi.org/},
  volume       = {101},
  year         = {2003},
}