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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.
Please use this url to cite or link to this publication:
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
10.1080/00268970210158731
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
e92d15e8-bc30-456f-bb4e-3093c3899553 (old id 128820)
date added to LUP
2016-04-01 12:36:52
date last changed
2023-01-27 02:18:45
@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/10.1080/00268970210158731}},
  doi          = {{10.1080/00268970210158731}},
  volume       = {{101}},
  year         = {{2003}},
}