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Thinking and computing valence bond in organic chemistry

โœ Scribed by Philippe C. Hiberty


Book ID
114143122
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
394 KB
Volume
451
Category
Article
ISSN
0166-1280

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In this article a procedure for generating starting orbitals for generalized valence bond (GVB) calculations is presented. This is achieved by selecting orbitals which correspond to specific bonds or electron pairs. These orbitals can be identified from the localized molecular orbitals, for both occ