The recent formalism of Stephens for the calculation of rotational strength in vibrational circular dichroism has been implemented, exploiting the analytical derivative technique for ab initio Hartree-Fock wavefunctions.
Ab initio calculations of anharmonic vibrational circular dichroism intensities of trans-2,3-dideuteriooxirane
✍ Scribed by Bak, Keld L.; Bludský, Ota; Jo̸rgensen, Poul
- Book ID
- 111981587
- Publisher
- American Institute of Physics
- Year
- 1995
- Tongue
- English
- Weight
- 432 KB
- Volume
- 103
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.469838
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📜 SIMILAR VOLUMES
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
Ah!?trrct Ab initio calculations of the vibrational circular dichroism (VCD) spectra of 2,3-trans-d+xirane (1 ), 1,2-trans-da-cyclopropane (2), l-'3C-1,2,3-anti-d3-cyclopropane (3), and propylene oxide (4) based on [ %4p2d/3s2p] MP2 harmonic force fields are reported. The results are in perfect qual