Ab initio potential energy surface for the Ar({sup 1}S)+OH(X{sup 2}{pi}) interaction and bound rovibrational states
- Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warszawa, (Poland)
- Department of Chemistry, University of South Dakota, Vermillion, South Dakota 57069 (United States)
- High Performance Computational Chemistry Group, Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352-0999 (United States)
- Department of Chemistry, Oakland University, Rochester, Michigan 48309 (United States)
- Department of Chemistry, Miami University, Oxford, Ohio 45056 (United States)
Adiabatic potential energy surfaces for the {sup 2}A{sup '} and {sup 2}A{sup ''} states of the Ar({sup 1}S)-OH(X{sup 2}{pi}) complex were calculated using supermolecular unrestricted fourth-order Moeller-Plesset perturbation theory and a large correlation consistent basis set supplemented with bond functions. The potential energy surface (PES) of the A{sup '} 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=7.08a{sub 0} with a well depth of D{sub e}=141.2 cm{sup -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{sup ''} 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, D{sub 0}=93.8 cm{sup -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]. (c) 2000 American Institute of Physics.
- OSTI ID:
- 20215603
- Journal Information:
- Journal of Chemical Physics, Vol. 112, Issue 11; Other Information: PBD: 15 Mar 2000; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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