Direct minimization of Hartree—Fock energy for alternant hydrocarbons in the PPP model

✍ Scribed by J Koutecký; V Bonačić

• Publisher: Elsevier Science
• Year: 1971
• Tongue: English
• Weight: 412 KB
• Volume: 10
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(71)80319-6

✦ Synopsis

The bond-order matrix &I the PPP model of alternant hydrocarbons is expressed in terms of.independe& parameters.and,.hence, the SCF energy itself is explicitly obtained in terms of these parameters. Direct minimization.of the ene&-y expression gives, besides those normally obtaikd, some new minima which cannot be teabed by the customary iterativeSCF procedure.