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 w
✦ LIBER ✦
Direct minimization of the hartree-fock energy for alternant open shell molecules in the PPP model
✍ Scribed by Jaroslav KouteckÝ; Vlasta BonaC̆iÓ-KouteckÝ
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 328 KB
- Volume
- 6
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
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