Cumulative atomic multipole representation of the molecular charge distribution and its basis set dependence
✍ Scribed by W.Andrzej Sokalski; R.A. Poirier
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 610 KB
- Volume
- 98
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
A sunplc procedure to decompose the theoretical molecular charge distribution into cumulative atomic multipoles supplementirg .my population analysis scheme has been described and tested for a number of molecules in extended basis sets. TIIIS ~pprodch ma!, bc applied to describe local charge distributions in neutral as well as chaged systems and also leads to a smlphficd point-charge model conserving the local anisotropy of the atomic charge distribution in molecules. Such an a~proxh ms> be useful m cstinratin_S intermolccuI~r interactions. representing the molecuIar environment in solvent effect or enzyme cat.& tic scti+it> studies. ctaluntion of molccuInr electrostatic potentials or tracincg the quality of basis set functions.