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Ab initio counterpart of infrared atomic charges

✍ Scribed by M. Gussoni; M.N. Ramos; C. Castiglioni; G. Zerbi

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
315 KB
Volume
142
Category
Article
ISSN
0009-2614

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Ab initio counterpart of infrared atomic
Ab initio counterpart of infrared atomic charges. Comparison with charges obtained from electrostatic potentials
✍ M.N. Ramos; M. Gussoni; C. Castiglioni; G. Zerbi πŸ“‚ Article πŸ“… 1988 πŸ› Elsevier Science 🌐 English βš– 459 KB

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

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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