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An approach to computing electrostatic charges for molecules
Abstract
We present an approach for deriving net atomic charges from ab initio quantum mechanical calculations using a least squares fit of the quantum mechanically calculated electrostatic potential to that of the partial charge model. Our computational approach is similar to those presented by Momany [J. Phys. Chem., 82, 592 (1978)], Smit, Derissen, and van Duijneveldt [Mol. Phys., 37, 521 (1979)], and Cox and Williams [J. Comput. Chem., 2, 304 (1981)], but differs in the approach to choosing the positions for evaluating the potential. In this article, we present applications to the molecules H 2 O, CH 3 OH, (CH 3)2 O, H 2 CO, NH 3, (CH 3 O)2 PO, deoxyribose, ribose, adenine, 9‐CH 3 adenine, thymine, 1‐CH 3 thymine, guanine, 9‐CH 3 guanine, cytosine, 1‐CH 3 cytosine, uracil, and 1‐CH 3 uracil. We also address the question of inclusion of “lone pairs,” their location and charge.
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Metadata
- Authors
- Singh, U. C., & Kollman, P. A.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 1984-04
- Volume
- 5
- Issue
- 2
- Pages
- 129-145
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W2107029002
- Cited by
- 3,428
- References
- 0
- FWCI
- 9.75
- Type
- journal article
- Language
- en
- Open access
- closed
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