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Classical structures in modern valence bond theory

โœ Scribed by Roy McWeeny


Publisher
Springer
Year
1988
Tongue
English
Weight
449 KB
Volume
73
Category
Article
ISSN
1432-2234

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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,

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The ground state of benzocyclobutadiene, a bicyclic molecule with 8rr electrons containing a benzene and a cyclobutadiene ring, is studied by means of modern valence bond (VB) theory in its spin-coupled (SC) form and the complete-active-space self-consistent field (CAS SCF) approach. The CAS SCF wav