An Ab Initio Study of the Weakly Bonded CO-CL2 Complex
Abstract
Ab initio structure and vibrational frequency calculations have been performed on the weakly bonded CO-02 complex at the SCF and MP2 levels of approximation. Minima were found for the two linear structures, specifically CO- C12 and OC-C12, with the latter being slightly more stable than the former. In addition, minima were found for two nonlinear structures-one T-shaped and the other essentially parallel. In the T-shaped structure, the oxygen is very weakly bonded to the chlorines (c(sub 2v) symmetry). The parallel isomer is slightly lower in energy than the T-shaped structure; however, both of the nonlinear isomers are less stable than either of the linear isomers. The calculated properties of the OC-C12 isomers are in excellent agreement with the experimental results reported earlier, lending further support to the conclusion that the structure of the experimentally observed isomer is OC-C12 rather than CO-C12.
Document Details
- Document Type
- Technical Report
- Publication Date
- Aug 01, 1993
- Accession Number
- ADA269000
Entities
People
- Cary F. Chabalowski
- Curt Wittig
- Robert A. Beaudet
- Steven W. Bunte
Organizations
- University of Southern California