AB INITIO AND CNDO/2 CALCULATION OF FORCE CONSTANTS AND THE PREDICTION OF VIBRATIONAL SPECTRA

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1977

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Ohio State University

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The general harmonic valence force fields of benzene and several organic molecules have been calculated by the force method, using moderate size Gaussian lobs basis sets. The theoretical results agree with experiment within 20 percent. The deviations being systematic, a scaling can be made. In typical cases, these scaled values, obtained by combining theory and experiment, can be considered as the most reliable force fields at present. Results obtained on the CNDO level are also presented. The present possibilities of predicting vibrational spectra are discussed.

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Part of this work was performed at the University of Texas, Austin, Texas, 78712. Temporary address of Geza Fogarasi: University of Texas, Austin, Texas, 78712.
Author Institution: Eotvos L. University, Institut for General and Inorganic Chemistry

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http://hdl.handle.net/1811/10232

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1970-1979