𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Stereochemical analysis by simplex representation of molecules

✍ Scribed by V. E. Kuzmin; V. A. Chelombitko; I. V. Yudanova; I. B. Stelmakh; I. S. Rublev

Publisher
SP MAIK Nauka/Interperiodica
Year
1998
Tongue
English
Weight
240 KB
Volume
39
Category
Article
ISSN
0022-4766

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Representation of molecules by atomic ch
Representation of molecules by atomic charges: A new population analysis
✍ Gyula Tasi; Imre Kiricsi; Horst FΓΆrster πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 609 KB

For the calculation of atomic charges in molecules, a new fast procedure based on extended Mulliken population analysis is presented. The reliability of the new population analysis is tested within the AM1 approximation and the results are compared in detail with those obtained by different methods

Analysis of the space correlation factor
Analysis of the space correlation factors in a MCSCF representation of LiH and Li2 molecules
✍ M. A. Besson; M. Suard πŸ“‚ Article πŸ“… 1976 πŸ› John Wiley and Sons 🌐 English βš– 513 KB

## Abstract The space correlation factor is studied in LiH and Li~2~ molecules, using MCSCF wave‐functions. The shape of the Fermi hole is related to the localization of molecular space orbitals, while the Coulomb hole study indicates the importance of symmetry properties of the molecular orbitals