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Description of molecular electronic structure using spincoupled valence bond theory

✍ Scribed by J. Gerratt


Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
219 KB
Volume
8
Category
Article
ISSN
0263-7855

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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