Ab initio potential energy surface for the Ar({sup 1}S)+OH(X{sup 2}{pi}) interaction and bound rovibrational states

Journal Article · Wed Mar 15 04:00:00 EST 2000 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.481049· OSTI ID:20215603

Klos, Jacek ^[1]; Chalasinski, Grzegorz ^[1]; Berry, Mary T ^[2]; Kendall, Rick A ^[3]; Burcl, Rudolf ^[4]; Szczesniak, M M ^[4]; Cybulski, Slawomir M ^[5]

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1. Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warszawa, (Poland)
2. Department of Chemistry, University of South Dakota, Vermillion, South Dakota 57069 (United States)
3. High Performance Computational Chemistry Group, Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352-0999 (United States)
4. Department of Chemistry, Oakland University, Rochester, Michigan 48309 (United States)
5. 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, Journal Name: Journal of Chemical Physics Journal Issue: 11 Vol. 112; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ARGON COMPLEXES
BINDING ENERGY
ELECTRONIC STRUCTURE
HYDROXYL RADICALS
PERTURBATION THEORY
POTENTIAL ENERGY
ROTATIONAL STATES
THEORETICAL DATA
VARIATIONAL METHODS
VIBRATIONAL STATES