𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Fock coordinate function method for separation of spin variables in transition density matrices

✍ Scribed by G. T. Klimko; M. M. Mestechkin; G. E. Whyman

Book ID
104579795
Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
637 KB
Volume
17
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

The Fock generating function method is employed for the separation of spin variables into two‐particle transition density matrices. Their spatial components introduced by McWeeny are expressed through SchrΓΆdinger's coordinate wave functions. Some nontrivial integral relations between these components and the charge and transition spin density matrices are obtained. The interrelation between the mentioned spatial components and the Matsen–Poshusta symmetrized density matrices of an arbitrary spatial function is found.

πŸ“œ SIMILAR VOLUMES

The performance of density functional/Ha
The performance of density functional/Hartree-Fock hybrid methods: the bonding in cationic first-row transition metal methylene complexes
✍ Max C. Holthausen; Matthias Mohr; Wolfram Koch πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 640 KB

Density functional theory/Hartree-Fock hybrid methods have been applied to the cationic methylene complexes MCH~of the first-row transition metals (M = Sc-Cu). A comparison of the computed results with earlier high-level ab initio MO calculations and experimental data is presented in order to assess