The ozone ring closure as a test for multi-state multi-configurational second order perturbation theory (MS-CASPT2)
(2008) In Chemical Physics Letters 461(1-3). p.136-141- Abstract
- The open and closed forms of ozone and the path connecting them through a transition state, in C-2v symmetry, are explored using the multi-state, multi-configurational second order perturbative method, MS-CASPT2. It is demonstrated that, by using an ANO-L triple-zeta basis set, it is possible to set up an active space able to describe the otherwise troublesome transition state region. Both a conical intersection and a near degeneracy region between the 1(1)A(1) and 2(1)A(1) states are located in the vicinity of the transition state. The relative position of the intersection and the transition state are discussed. (c) 2008 Elsevier B. V. All rights reserved.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1253795
- author
- De Vico, Luca LU ; Pegado, Luis LU ; Heimdal, Jimmy LU ; Söderhjelm, Pär LU and Roos, Björn LU
- organization
- publishing date
- 2008
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Chemical Physics Letters
- volume
- 461
- issue
- 1-3
- pages
- 136 - 141
- publisher
- Elsevier
- external identifiers
-
- wos:000258104100027
- scopus:48349096031
- ISSN
- 0009-2614
- DOI
- 10.1016/j.cplett.2008.06.065
- 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), Physical Chemistry 1 (S) (011001006)
- id
- f3bdced6-24f3-42b1-8e60-d7640b066a7b (old id 1253795)
- date added to LUP
- 2016-04-01 13:18:59
- date last changed
- 2023-01-11 17:49:47
@article{f3bdced6-24f3-42b1-8e60-d7640b066a7b, abstract = {{The open and closed forms of ozone and the path connecting them through a transition state, in C-2v symmetry, are explored using the multi-state, multi-configurational second order perturbative method, MS-CASPT2. It is demonstrated that, by using an ANO-L triple-zeta basis set, it is possible to set up an active space able to describe the otherwise troublesome transition state region. Both a conical intersection and a near degeneracy region between the 1(1)A(1) and 2(1)A(1) states are located in the vicinity of the transition state. The relative position of the intersection and the transition state are discussed. (c) 2008 Elsevier B. V. All rights reserved.}}, author = {{De Vico, Luca and Pegado, Luis and Heimdal, Jimmy and Söderhjelm, Pär and Roos, Björn}}, issn = {{0009-2614}}, language = {{eng}}, number = {{1-3}}, pages = {{136--141}}, publisher = {{Elsevier}}, series = {{Chemical Physics Letters}}, title = {{The ozone ring closure as a test for multi-state multi-configurational second order perturbation theory (MS-CASPT2)}}, url = {{http://dx.doi.org/10.1016/j.cplett.2008.06.065}}, doi = {{10.1016/j.cplett.2008.06.065}}, volume = {{461}}, year = {{2008}}, }