For the calculation of atomic charges in molecules, a new fast procedure based on extended Mulliken population analysis is presented. The reliability of the new population analysis is tested within the AM1 approximation and the results are compared in detail with those obtained by different methods
β¦ LIBER β¦
Electron population analysis. Gross atomic charges in molecules
β Scribed by R.E. Christoffersen; K.A. Baker
- Book ID
- 103009095
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 495 KB
- Volume
- 8
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
A definition of "gross atomic populatjon" is proposed in which the arbitrary division of individual overlap'terms is not needed. The proposed definition Is applied to La. BH. HF. and H80. . . '1:.
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