A MINDO/3 harmonic force field for pyrazine. In-plane Ag and B3u vibrations |
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| Affiliation: | 1. Department of Chemistry & Biochemistry, University of Mississippi, University, MS, United States;2. MS 245-3, NASA Ames Research Center, Moffet Field, CA, United States |
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| Abstract: | A general Quadratic Force Fields has been computes in the MINDO/3 approximation by calculating analytical first derivatives and numerical second derivatives of the energy in a 3N cartesian space. Force constants are transformed to the space of independent symmetry co-ordinates and then a refinement has been carried out to fit frequencies of pyrazine-h4, -d4 and cis-d2, corresponding to in-plane vibrations. Results concerning Ag and B3u species are presented here. |
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