Ab initio locally distributed origin gauge calculations of vibrational circular dichroism intensity: formulation and application to (S,S)-oxirane-2,3-2H2
✍ Scribed by Teresa B. Freedman; Laurence A. Nafie; Danya Yang
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 776 KB
- Volume
- 227
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
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)-oxira11e-2,3-~H~ that agree well both with experiment and with earlier calculational methods requiring either a sum over excited states, wavefunctions perturbed by a magnetic field, or localized molecular orbitals. The LDO model is useful for interpretation of intense VCD features for molecules too large for current implementation of more complete a priori formalisms and for molecules with conformational flexibility that require calculations on a large number of conformers.