An empirical potential energy surface for the Ne-OH/D complexes

Journal Article · Wed Dec 08 00:00:00 EST 1999 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.480391· OSTI ID:20217880

Lee, Hee-Seung ^[1]; McCoy, Anne B ^[1]; Harding, Lawrence B ^[2]; Carter, Christopher C ^[1]; Miller, Terry A ^[1]

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1. Department of Chemistry, The Ohio State University, 120 W. 18th Avenue, Columbus, Ohio 43210 (United States)
2. Department of Chemistry, Argonne National Laboratories, Argonne, Illinois 60439 (United States)

An empirical potential energy surface has been developed for the Ne-OH/D complexes from the experimentally observed vibrational and rotational energy levels with the results of ab initio calculations being used to provide initial estimates of the values of the parameters in the empirical potential. To determine the final surface a reassignment of the A(tilde sign) {sup 2}{sigma}{sup +}-X(tilde sign) {sup 2}{pi} bend-stretch combination bands, to fundamentals of the bend, was made, and the experimental data for both the Ne-OH and Ne-OD complexes were fit simultaneously due to the small number of available values. The vibrational energies and rotational constants resulting from the fit surface are within 0.2 and 0.0013 cm-1, respectively, of the experimental values. The details of the potential energy surface are discussed in relationship to those of other inert gas complexes containing OH and SH, as well as HCl and HF. (c) 1999 American Institute of Physics.

• OSTI ID: 20217880
• Journal Information: Journal of Chemical Physics, Vol. 111, Issue 22; Other Information: PBD: 8 Dec 1999; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ELECTRONIC STRUCTURE
POTENTIALS
NEON COMPLEXES
HYDROXYL RADICALS
VIBRATIONAL STATES
ROTATIONAL STATES
POTENTIAL ENERGY
THEORETICAL DATA