Potential functions for carbon dioxide--hydrogen halide and hydrogen halide dimer van der Waals complexes
- Department of Chemistry, University of Rochester, Rochester, New York 14627 (United States)
A potential function model containing distributed repulsion, dispersion, and electrostatic interactions is applied to hydrogen halide dimers and carbon dioxide--hydrogen halide complexes. The (HX){sub 2} functions are compatible with all experimental data and are compared with both empirical and large scale {ital ab} {ital initio} potential surfaces. The main focus of this paper is the CO{sub 2}--HX group. We obtain excellent results for CO{sub 2}--HF and CO{sub 2}--HCl, describing essentially linear molecules undergoing large amplitude vibrations that closely resemble rigid bender behavior. The calculated CO{sub 2}--HBr equilibrium structure is not in agreement with vibrationally averaged experimental results. This may arise from vibrational averaging effects. It is shown that different views of the same potential function can give very different impressions of structure and internal motions. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.
- DOE Contract Number:
- FG02-93ER61596
- OSTI ID:
- 69443
- Journal Information:
- Journal of Chemical Physics, Vol. 103, Issue 4; Other Information: PBD: 22 Jul 1995
- Country of Publication:
- United States
- Language:
- English
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