Calculation of coulomb energies for uniform charge distributions of arbitrary shape
โ Scribed by K.T.R. Davies; A.J. Sierk
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 730 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0021-9991
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Point charges derived from RHF/6-31G\* electrostatic potentials are attractive because they tend to exaggerate the polarity of solvated molecules, thereby compensating in an average fashion missing induction effects. In the context of free energy calculations, wherein the molecule is transferred fro
Department of C7~enrrstty, Urrrversrty ofhlanc/~ester, hfancl~esfer hfl3 9PL. UK Recewed 8 htarch 1982 The unlform semrclassical method has been used IO c~~Iculs~c cornpIe\ energy ergcnvalucs for a Lcnnard-Jones (12.6) po~enw,l and a cubic mhnmome osallaror. Good agr~cement rkllh accurate quantum r