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An efficient molecular orbital approach for a simultaneous evaluation of the vibrational circular dichroism and absorption intensities

✍ Scribed by Prasad L. Polavarapu; J. Chandrashekhar

Publisher: Elsevier Science
Year: 1981
Tongue: English
Weight: 539 KB
Volume: 84
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(81)80414-9

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An efficient molecular orbital approach

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## Abstract We establish the general behavior of absorption and vibrational circular dichroism spectra (VCD) of a chiral HCCH fragment lacking all symmetry elements; the study is limited to CH‐stretching modes, and the Hamiltonian employed is written in terms of normal‐mode coordinates and momenta