𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A distributed multipole analysis of the charge densities of some aromatic hydrocarbons

✍ Scribed by S.L. Price


Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
527 KB
Volume
114
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


A distributed multipole analysis of the
✍ S.L. Price; A.J. Stone πŸ“‚ Article πŸ“… 1983 πŸ› Elsevier Science 🌐 English βš– 404 KB

SCF wavefunctions for the azabenzene molecules were analysed to obtain a distributedmultipole description of their charge distributions. This analysis showed that the charge distribution at each carbon and nitrogen atom depends systematically on the nature of the adjacent atoms in the ring.

Analysis of the transferability of atomi
✍ Pawel KΔ™dzierski; W. Andrzej Sokalski πŸ“‚ Article πŸ“… 2001 πŸ› John Wiley and Sons 🌐 English βš– 279 KB

## Abstract Cumulative Atomic Multipole Moments were calculated for all natural amino acids and symmetric cyclic hexapeptides within Self‐Consisted Field (SCF) and Density Functional Theory (DFT) approaches using a standard 6‐31G(d,p) basis set. These data were used to analyze in detail the quality

Analysis of the Ο€-electronic structure o
✍ Haruo Hosoya; Misako Aida; Reiko Kumagai; Kazu Watanabe πŸ“‚ Article πŸ“… 1987 πŸ› John Wiley and Sons 🌐 English βš– 505 KB

General expressions of the characteristic polynomials of various series of cyclic and linear polymers of polycyclic aromatic hydrocarbons are presented, i.e., polyacene, zigzag-polyacene, 1,6dimethylbenzene polymer, polyperylene, etc. The densities of states of cyclic and linear polymers with the sa