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Quantum chemical investigation of the ArCHI interaction potential. Steepness and asymmetry with implications for energy transfer

Simonson, Margaret LU ; Sewell, Thomas D. ; Nordholm, Sture and Miklavc, Adolf (1994) In Chemical Physics 184(1-3). p.67-83
Abstract

Self-consistent field ab initio calculations using a previously published, optimized basis set [J. Chem. Phys. 94 (1991) 6677] and second-order Møller-Plesset (MP2) perturbation theory are used in a study of the ArHCl intermolecular potential. The ab initio results are compared to the recently published H6(4, 3, 0) potential-energy surface [J. Phys. Chem. 96 (1992) 4237]. Good agreement is obtained for most features considered. Minor differences are, however, apparent on the repulsive wall of the potential; possible implications for the dynamics of vibrational energy transfer are discussed.

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author
; ; and
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics
volume
184
issue
1-3
pages
17 pages
publisher
Elsevier
external identifiers
  • scopus:21344478918
ISSN
0301-0104
DOI
10.1016/0301-0104(94)00067-0
language
English
LU publication?
no
additional info
Copyright: Copyright 2018 Elsevier B.V., All rights reserved.
id
b2ac1241-95d8-4c98-ab26-640f17cedf2a
date added to LUP
2021-09-29 14:10:55
date last changed
2021-10-07 11:24:44
@article{b2ac1241-95d8-4c98-ab26-640f17cedf2a,
  abstract     = {{<p>Self-consistent field ab initio calculations using a previously published, optimized basis set [J. Chem. Phys. 94 (1991) 6677] and second-order Møller-Plesset (MP2) perturbation theory are used in a study of the ArHCl intermolecular potential. The ab initio results are compared to the recently published H6(4, 3, 0) potential-energy surface [J. Phys. Chem. 96 (1992) 4237]. Good agreement is obtained for most features considered. Minor differences are, however, apparent on the repulsive wall of the potential; possible implications for the dynamics of vibrational energy transfer are discussed.</p>}},
  author       = {{Simonson, Margaret and Sewell, Thomas D. and Nordholm, Sture and Miklavc, Adolf}},
  issn         = {{0301-0104}},
  language     = {{eng}},
  month        = {{06}},
  number       = {{1-3}},
  pages        = {{67--83}},
  publisher    = {{Elsevier}},
  series       = {{Chemical Physics}},
  title        = {{Quantum chemical investigation of the ArCHI interaction potential. Steepness and asymmetry with implications for energy transfer}},
  url          = {{http://dx.doi.org/10.1016/0301-0104(94)00067-0}},
  doi          = {{10.1016/0301-0104(94)00067-0}},
  volume       = {{184}},
  year         = {{1994}},
}