Computer graphics applications of electron deformation densities and electrostatic potentials in coordination chemistry
โ Scribed by Jacques Weber; Michel Roch
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 547 KB
- Volume
- 4
- Category
- Article
- ISSN
- 0263-7855
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
A molecular-orbital study. performed using both multiple scattering Xa and ab uuuo SCF models, is reported for tie 'protonauon process of 02, 0; and O2 The main features of both molecular electrostatic potential and electron deformauon density WUIOUT maps are compared and drscussed.
## Abstract The exact representation of the molecular density by means of atomic expansions, consisting in spherical harmonics times analytical radial factors, is employed for the calculation of electrostatic potentials, fields, and forces. The resulting procedure is equivalent to an atomic multipo
The aim of this article is to present in a way accessible to most quantum chemists a general mathematical method which consists in deforming wave functions ลฝ . and density functions in the spirit of the local scaling transformation . This deformation method allows us to obtain several new results, i