Effective bond charges from infrared intensities: ab initio calculations
β Scribed by S. Ilieva; M. Krusteva; T. Dudev; B. Galabov; T. Gounev; J.R. Durig
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 327 KB
- Volume
- 377
- Category
- Article
- ISSN
- 0022-2860
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Atomic charges obtained from infrared intensities have already been shown to be adequately represented by Mulliken net charges and even better by a version of Mulliken charges which makes them fit the molecular dipole moment. It is shown in this paper that the atomic charges derived from electrostat
Ab Initio charge distributions for amino acid dipeptides are derived utilizing two medium-sized basis sets. Peptide charges differ in two ways from those of existing force fields: the magnitude of the peptide dipole and the dependency on the residue type. The merging of charge distributions of side