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Atomic charges derived from electrostatic potentials: A detailed study
Abstract
A new algorithm for fitting atomic charges to molecular electrostatic potentials is presented. This method is non‐iterative and rapid compared to previous work. Results from a variety of gaussian basis sets, including STO‐3G, 3‐21G and 6‐31G*, are presented. Charges for a representative collection of molecules, comprising both first and second row atoms and anions are tabulated. The effects of using experimental and optimized geometries are explored. Charges derived from these fits are found to adequately reproduce SCF dipole moments. A small split valence representation, 3‐21G, appears to yield consistently good results in a reasonable amount of time.
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Cited by
Breneman, C. M., & Wiberg, K. B. (1990) · Journal of Computational Chemistry · doi:10.1002/jcc.540110311 · Cited by 4,790
Atomic charges derived from semiempirical methods
Besler, B. H., Merz, K. M., & Kollman, P. A. (1990) · Journal of Computational Chemistry · doi:10.1002/jcc.540110404 · Cited by 3,321
Cygan, R. T., Liang, J.-J., & Kalinichev, A. G. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp0363287 · Cited by 3,191
Fonseca Guerra, C., Handgraaf, J., Baerends, E. J., & Bickelhaupt, F. M. (2004) · Journal of Computational Chemistry · doi:10.1002/jcc.10351 · Cited by 1,202
Orbital interactions, electron delocalization and spin coupling in iron-sulfur clusters
Noodleman, L., Peng, C. Y., Case, D. A., & Mouesca, J.-M. (1995) · Coordination Chemistry Reviews · doi:10.1016/0010-8545(95)07011-l · Cited by 818
Metadata
- Authors
- Chirlian, L. E., & Francl, M. M.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 1987-09
- Volume
- 8
- Issue
- 6
- Pages
- 894-905
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W2137056475
- Cited by
- 1,068
- References
- 0
- FWCI
- 5.76
- Type
- journal article
- Language
- en
- Open access
- closed
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- Chirlian, L. E., & Francl, M. M. (1987). Atomic charges derived from electrostatic potentials: A detailed study. Journal of Computational Chemistry. https://doi.org/10.1002/jcc.540080616
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