ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Adiabatic potential energy surfaces for the 2A′ and 2A″ states of the Ar(1S)–OH(X2Π) complex were calculated using supermolecular unrestricted fourth-order Møller–Plesset perturbation theory and a large correlation consistent basis set supplemented with bond functions. The potential energy surface (PES) of the A′ state has two minima. The global minimum from the unrestricted coupled-cluster calculations with single, double, and noniterative triple excitations occurs for the collinear geometry Ar–H–O at R=7.08a0 with a well depth of De=141.2 cm−1. There is also a local minimum for the skewed T-shaped form, whereas the Ar–O–H arrangement corresponds to a saddle point. The PES of the A″ state also has two minima, which occur for the two collinear isomers. A variational calculation of the bound rovibrational states was performed. The calculated binding energy, D0=93.8 cm−1, and the energies of the bound vibrational states are in good agreement with experiment [see Berry et al., Chem. Phys. Lett. 178, 301 (1991) and Bonn et al., J. Chem. Phys. 112, 4942 (2000), preceding paper]. © 2000 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.481049
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