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
Charge, bond order and valence in the ab initio SCF theory
โ Scribed by I. Mayer
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 57 KB
- Volume
- 117
- Category
- Article
- ISSN
- 0009-2614
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๐ SIMILAR VOLUMES
In this work the classical valence-bond VB theory of the 1930s is recast ลฝ . in a fully ab initio modern form. The basic premises are simply i that valency is associated with singly occupied orbitals on the constituent atoms of a molecule, more ลฝ . tightly bound electrons being assigned to a ''core,
## Abstract Starting from the 1980s and onwards, Valence Bond theory has been enjoying renaissance that is characterized by the development of a growing number of __ab initio__ methods, and by many applications to chemical reactivity and to the central paradigms of chemistry. Owing the increase of