A new potential energy surface for OH(A 2Sigma(+))-Ar: the van der Waals complex and scattering dynamics.
J Chem Phys
; 129(5): 054301, 2008 Aug 07.
Article
em En
| MEDLINE
| ID: mdl-18698894
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 and closed shell quantum mechanical and quasiclassical trajectory scattering calculations are also performed on the new potential energy surface surface. The findings are discussed in the light of previous theoretical and experimental results for rotational energy transfer in collisions of OH(A (2)Sigma(+)) with Ar.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2008
Tipo de documento:
Article
País de afiliação:
Estados Unidos