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The ozone ring closure as a test for multi-state multi-configurational second order perturbation theory (MS-CASPT2)

De Vico, Luca LU ; Pegado, Luis LU ; Heimdal, Jimmy LU ; Söderhjelm, Pär LU and Roos, Björn LU (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:
author
organization
publishing date
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
id
f3bdced6-24f3-42b1-8e60-d7640b066a7b (old id 1253795)
date added to LUP
2008-10-28 14:22:02
date last changed
2017-11-05 03:55:46
@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},
  volume       = {461},
  year         = {2008},
}