Hartree-fock and Hückel-like orbital energies: an elementary extension to Koopmans` theorem

✍ Scribed by Richard D. Harcourt

• Publisher: Elsevier Science
• Year: 1985
• Tongue: English
• Weight: 182 KB
• Volume: 120
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(85)80545-5

✦ Synopsis

For a closed-shell MO conr~gurar~on =I& 2n ck~rons v.hlch occupy n non-degsnrraw canomcal MO> 11 I\ dr'duced that the RHF energy X:_,[Zf/:: +Z;_,(2J,, -K,,)] may br expressed m Huchel-hhr form as 2X:'_ ,c, = -r:_,[f,(x + I)+ I,(h + 2)] wth A = 2(n -I) The I,(h + 1) and 1,(X +2) are the mmzwon potentials for the HOMO +, \hhlch arises 311cr X and X + 1 electrons havs been succesl\ely removed from [he UIIIIJ conligurauon