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A new potential energy surface for OH(A 2Sigma(+))-Ar: the van der Waals complex and scattering dynamics.

Abstract:

New ab initio studies of the OH(A (2)Sigma(+))-Ar system reveal significantly deeper potential energy wells than previously believed, particularly for the linear configuration in which Ar is bound to the oxygen atom side of OH(A (2)Sigma(+)). In spite of this difference with previous ab initio work, bound state calculations based on a new RCCSD(T) potential energy surface yield an energy level structure in reasonable accord with previous theoretical and experimental studies. Preliminary open ...

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Publication status:
Published

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Publisher copy:
10.1063/1.2957745

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
The Journal of chemical physics
Volume:
129
Issue:
5
Pages:
054301
Publication date:
2008-08-05
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
URN:
uuid:a5784bcf-69a4-443b-8d05-c7516c544b49
Source identifiers:
52502
Local pid:
pubs:52502
Language:
English

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