Topological atomic indices and the electronic charges in alkanes
β Scribed by Danail Bonchev; Lemont B. Kier
- Publisher
- Springer
- Year
- 1992
- Tongue
- English
- Weight
- 643 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0259-9791
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
A procedure is described and tested for the use of atomic charges instead of bond dipole moments in the calculations, based on the reaction field theory, of quadrupole term of the solvation energy.
The integrated molecular transform FT is a unitary numerical index m of structure that is capable of uniquely representing different molecular structure conformations with the exception of enantiomers. Other molecular indices have been Ε½ . derived from FT as well as from the normalized molecular mom
## Abstract Electronic energy level set topologies in the abstract nuclear charge space __Z__ of molecular systems are defined and analyzed. Two theorems, one on the general convexity of level sets in __Z__, another on homotopies of boundaries of level sets, induced by nuclear geometry variations i