AB INITIO PREDICTIONS AND INTERPRETATION OF INFRARED SPECTRA OF DERIVATIVES OF $H_{3}PO^{1}$

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1987

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Ohio State University

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Ab initio MO calculations of infrared spectra are presented for H3PO and related phosphorous-containing compounds. The calculated spectra are compred with experimental spectra from several laboratories: agreement is generally satisfactory. The calculated force constants, normal coordinates, and atomic polar tensors are examined and interpreted to indicate the structural explanations for the observed frequencies and intensities of the bands in the spectrum.

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1 Work done at the Department of Chemistry, University of Florida, Gainesville, FL, 32611, Supported by CRDEC Contract No. DAA15-85-COO34. 2 On leave 1985-6 from Institute of Physics, N. Copernicus University, 87-100 Torun, Poland.


Author Institution: Department of Chemistry, University of Florida

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http://hdl.handle.net/1811/17260

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1980-1989