II: Properties of Diatomic and Triatomic Molecules. A theoretical study of the X 6Σ+, A 6Σ+, and 6Δ states of CrH
(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:
https://lup.lub.lu.se/record/128820
- author
- Roos, Björn LU
- organization
- publishing date
- 2003
- 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}}, }