An ab initio study of halogen—olefin molecular complexes |
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| Authors: | Barry Toyonaga Michael R. Peterson George H. Schmid I. G. Csizmadia |
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| Affiliation: | Department of Chemistry, University of Toronto, Toronto, Ontario M5S 1A1 Canada |
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| Abstract: | A systematic computational study, using the 3–21G basis set, of the F2/CH2H4 system shows that several molecular complex configurations can exist and that the axial-perpendicular type is not the most stable. Full geometry optimization results for F2/C2H4 and Cl2/C2H4 in axial-perpendicular configurations are reported and shown to be improvements over previous calculations. |
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