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Vibrational circular dichroism of propylene oxide

✍ Scribed by R.W. Kawiecki; F. Devlin; P.J. Stephens; R.D. Amos; N.C. Handy

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 582 KB
Volume: 145
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)80200-8

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✦ Synopsis

Calculations of the vibrational circular dichroism (VCD) and absorption spectra of propylene oxide over the range 700-1600 cm-' are compared with experimental spectra. VCD spectra are calculated using Stephens' equation for vibrational rotational strengths in the distributed origin gauge. Atomic polar and axial tensors are calculated at the SCF level of approximation. Scaled SCF force fields and calculated and corrected SCF equilibrium geometries are utilized.

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