Quantum chemical investigation of the ArCHI interaction potential. Steepness and asymmetry with implications for energy transfer
(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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https://lup.lub.lu.se/record/b2ac1241-95d8-4c98-ab26-640f17cedf2a
- author
- Simonson, Margaret LU ; Sewell, Thomas D. ; Nordholm, Sture and Miklavc, Adolf
- publishing date
- 1994-06-15
- 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}}, }