## Abstract The natural atomic orbital/point (NAO‐PC) model originally developed to calculate molecular electrostatic potentials (MEPs) and multiple moments based on the AM1 wave function has been extended to PM3. As for AM1, NAO‐PC/PM3 reproduces dipole moments calculated by the standard PM3 metho
Comparison between the point charge electrostatic model and the Ξ2 model
✍ Scribed by M.R. Kibler
- Publisher
- Elsevier Science
- Year
- 1970
- Tongue
- English
- Weight
- 242 KB
- Volume
- 7
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
ReIationships betseen crys+al-field radial inksrals which lead to an effective crystal-field hamiltonian of the same 3 e as the one postulated in the ~2 approach are given in this letter. The angular ovetlap model in its : restriction then appears as a particular case of the electrostatic model.
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