𝔖 Bobbio Scriptorium
✦   LIBER   ✦

MNDO parameters for the Ca atom

✍ Scribed by A. A. Bliznyuk; A. A. Voityuk

Publisher
SP MAIK Nauka/Interperiodica
Year
1989
Tongue
English
Weight
232 KB
Volume
29
Category
Article
ISSN
0022-4766

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Parameters of MNDO method for Zn atom
Parameters of MNDO method for Zn atom
✍ A. A. Voityuk; A. A. Bliznyuk πŸ“‚ Article πŸ“… 1988 πŸ› SP MAIK Nauka/Interperiodica 🌐 English βš– 293 KB
An improved set of mndo parameters for s
An improved set of mndo parameters for sulfur
✍ Michael J. S. Dewar; Charles H. Reynolds πŸ“‚ Article πŸ“… 1986 πŸ› John Wiley and Sons 🌐 English βš– 331 KB

The MNDO parameters for sulfur have been reoptimized. Calculations for a number of sulfur compounds indicate a very significant improvement. Inclusion of d AOs failed to correct the errors for compounds of sulfur in its higher valence states. Since d AOs are not included, the calculations are still

MNDO parameters for helium: Optimization
MNDO parameters for helium: Optimization, tests, and application to endohedral fullereneβ€”helium complexes
✍ Matthias Kolb; Walter Thiel πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 712 KB

## Abstract MNDO parameters for helium are derived from an optimization that employs only atomic and diatomic reference data. Comparisons with published high‐level __ab initio__ results indicate that MNDO correctly predicts the existence of covalently bonded helium compounds and normally reproduces