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An accurate quartic force field and fundamental frequencies for the ozonide anion.

Lee, T J; Roos, Björn LU ; Dateo, C E and Rubio, M (2003) In Collection of Czechoslovak Chemical Communications 68(1). p.189-201
Abstract
The CCSD(T) method has been used to compute a highly accurate quartic force field and fundamental frequencies for all 16O and 18O isotopomers of the ozonide anion. The CCSD and CASPT2 methods have also been used to verify the reliability of the CCSD(T) fundamental frequencies. The computed fundamental frequencies are in agreement with gas-phase experiments, but disagree with matrix isolation experiments for the antisymmetric stretch, n3. CASPT2 calculations show that the antisymmetric part of the O3- potential surface is sensitive to the external environment. It is concluded that the antisymmetric stretch exhibits a significant matrix shift in the matrix isolation experiments and that the matrix environment is not representative of the... (More)
The CCSD(T) method has been used to compute a highly accurate quartic force field and fundamental frequencies for all 16O and 18O isotopomers of the ozonide anion. The CCSD and CASPT2 methods have also been used to verify the reliability of the CCSD(T) fundamental frequencies. The computed fundamental frequencies are in agreement with gas-phase experiments, but disagree with matrix isolation experiments for the antisymmetric stretch, n3. CASPT2 calculations show that the antisymmetric part of the O3- potential surface is sensitive to the external environment. It is concluded that the antisymmetric stretch exhibits a significant matrix shift in the matrix isolation experiments and that the matrix environment is not representative of the gas-phase environment for ozonide anion. It is hoped that the theoretical data provided here will aid in the interpretation of future high-resolution gas-phase experiments. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Collection of Czechoslovak Chemical Communications
volume
68
issue
1
pages
189 - 201
publisher
Institute of Organic Chemistry and Biochemistry
external identifiers
  • wos:000180883800011
  • scopus:0037250870
ISSN
2192-6506
DOI
10.1135/cccc20030189
language
English
LU publication?
yes
id
8306a91e-b64c-47f7-a8b9-018db32244b2 (old id 128771)
date added to LUP
2007-07-17 11:50:07
date last changed
2018-05-29 09:35:28
@article{8306a91e-b64c-47f7-a8b9-018db32244b2,
  abstract     = {The CCSD(T) method has been used to compute a highly accurate quartic force field and fundamental frequencies for all 16O and 18O isotopomers of the ozonide anion. The CCSD and CASPT2 methods have also been used to verify the reliability of the CCSD(T) fundamental frequencies. The computed fundamental frequencies are in agreement with gas-phase experiments, but disagree with matrix isolation experiments for the antisymmetric stretch, n3. CASPT2 calculations show that the antisymmetric part of the O3- potential surface is sensitive to the external environment. It is concluded that the antisymmetric stretch exhibits a significant matrix shift in the matrix isolation experiments and that the matrix environment is not representative of the gas-phase environment for ozonide anion. It is hoped that the theoretical data provided here will aid in the interpretation of future high-resolution gas-phase experiments.},
  author       = {Lee, T J and Roos, Björn and Dateo, C E and Rubio, M},
  issn         = {2192-6506},
  language     = {eng},
  number       = {1},
  pages        = {189--201},
  publisher    = {Institute of Organic Chemistry and Biochemistry},
  series       = {Collection of Czechoslovak Chemical Communications},
  title        = {An accurate quartic force field and fundamental frequencies for the ozonide anion.},
  url          = {http://dx.doi.org/10.1135/cccc20030189},
  volume       = {68},
  year         = {2003},
}