Bond orders and valences in the SCF theory: a comment
โ Scribed by I. Mayer
- Publisher
- Springer
- Year
- 1985
- Tongue
- English
- Weight
- 394 KB
- Volume
- 67
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
An opcr-ltor oi\_&n~ic ci~rge is introduced. the expectation values of which are blullikn's gross atomic populations on rhc indh idu.d atom\ Suitable definitions of the bond order (multiplicit)') inde\ zmd of the vslence number of an atom in 3 moksule XC .&o proposed for ths SCF LCAO MO method. (The
It IS sho-.vn how the orbltals m a comFleteIy general multwtructure valence-bond wavefunctIon ma) be optunlsed, usmg the generahsed Enlloum theorem. The resulting VB SCF method IS a powerful generahsatlon of the hIC SCF method, to permit the use of non-orthogonal orbltals. Some test cakularlons on O