Transferability of dipole moment derivatives: The definition and calculation of pure geometrical reference coordinates
β Scribed by W.M.A. Smit; J.H.G. Bode
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 438 KB
- Volume
- 86
- Category
- Article
- ISSN
- 0022-2852
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π SIMILAR VOLUMES
Using a gaussian Lobe basis set nearly cquivalcnt to the double-zeta Sl;lter type orbital basis set, the principal force constants and rhe derivatives of the electric dipole moment are nIcuIated. The force constants are found to be in scltisktory agreement with csperimentol
## The topic of this paper is bipolar organic compounds containing both charged electron donor and electron acceptor groups interconnected by various kinds of bridges (-D-X-A ). Such betaines are subject to photoinduced intramolecular electron transfer (PIET), large change in dipole moment in the