VIBRATIONAL CIRCULAR DICHROISM SPECTRA OF MOLECULES CONTAINING SECOND-ROW ELEMENTS
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Date
1988
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Ohio State University
Abstract
The accuracy of ab initio predictions of vibrational circular dichroiam (VCD) spectra of molecules containing H, C, N, O and F is becoming increasingly well-defined. However, no studies have been reported so far on molecules containing second-row atoms. We present calcultions on several molecules containing second-row atoms. Scaled quantum-mechanical (SQM) force fields have been obtained for the molecules studied. Predictions are compared with existing experimental data.
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Author Institution: Department of Chemistry, University of Southern California