𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Atomic potentials from SCF data

✍ Scribed by Fabio Campadelli; Carlo Zauli


Publisher
Springer
Year
1966
Tongue
English
Weight
257 KB
Volume
4
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


An attempt to correlate appearance poten
✍ Heinz Sterk; Franz Heresch πŸ“‚ Article πŸ“… 1976 πŸ› John Wiley and Sons 🌐 English βš– 221 KB

## Abstract Applying the Bell‐Evans‐polanyi principle to mass spectrometric gramentations gives a relationship for calculating their activation energies from various MO data, such as heats of formation and electronic populations. Additionally, a possible extension of the original Bell‐Evans‐Polanyi

Atomic charges derived from electrostati
✍ Lisa Emily Chirlian; Michelle Miller Francl πŸ“‚ Article πŸ“… 1987 πŸ› John Wiley and Sons 🌐 English βš– 864 KB

A new algorithm for fitting atomic charges to molecular electrostatic potentials is presented. This method is non-iterative and rapid compared to previous work. Results from a variety of gaussian basis sets, including STO-3G, 3-21G and 6-31G*, are presented. Charges for a representative collection o