Tailoring approach for exploring electron densities and electrostatic potentials of molecular crystals
โ Scribed by K. Babu; V. Ganesh; Shridhar R. Gadre; Nour E. Ghermani
- Publisher
- Springer
- Year
- 2004
- Tongue
- English
- Weight
- 778 KB
- Volume
- 111
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The constrained Hartree-Fock method using experimental X-ray diffraction data is extended and applied to the case of noncentrosymmetric molecular crystals. A new way to estimate the errors in derived properties as a derivative with respect to added Gaussian noise is also described. Three molecular c
## Abstract The densities of high energetic molecules in the solid state were calculated with a simplified scheme based on molecular surface electrostatic potentials (MSEP). The MSEP scheme for density estimation, originally developed by Politzer et al., was further modified to calculate electrosta
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.