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Vibrational circular dichroism in the carbon-hydrogen and carbon-deuterium stretching modes of (S,S)-[2,3-2H2]oxirane

โœ Scribed by Freedman, Teresa B.; Paterlini, M. Germana; Lee, Nam Soo; Nafie, Laurence A.; Schwab, John M.; Ray, Tapan

Book ID
126057812
Publisher
American Chemical Society
Year
1987
Tongue
English
Weight
260 KB
Volume
109
Category
Article
ISSN
0002-7863

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Ab initio locally distributed origin gau
Ab initio locally distributed origin gauge calculations of vibrational circular dichroism intensity: formulation and application to (S,S)-oxirane-2,3-2H2
โœ Teresa B. Freedman; Laurence A. Nafie; Danya Yang ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 776 KB

A new, locally distributed-origin gauge (LDO) model for calculating vibrational circular dichroism intensity, which requires only unperturbed, non-localized, ground-state electronic wavefunctions, is formulated. Implementation of the model at the ab initio level yields VCD intensities for (S, S)-oxi