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= Tutorial n°4 (Friday p.m): State correlation diagrams ( W. Wu's Group) = | = Tutorial n°4 (Friday p.m): State correlation diagrams ( W. Wu's Group) = | ||
| + | '''[[Sason_remarks|Sason remarks and prospective 2 hours talk]]''' | ||
| + | + | ||
| + | |||
| + | Philippe's remark on the initially proposed tutorial. are included in '''bold'''. | ||
| + | |||
| + | '''Qualitative''' | ||
| + | * Selected 1,3 dipoles (see with Philippe) : computation of 3-structure D-BOVB wave function, and of the biradical gap, '''I would rather correlate diradical weights with diradical gaps. For correlating with barriers, they can just read the paper.''' | ||
| + | * State correlation Diagrams in 3 centers systems : H3C. - H. - .CH3 (or 4 electrons .... H transfer barrier appearing in F H F(-) when the F ... F distance is increased (which avoids geometry problems). | ||
| + | '''Yes, but we could start with H3''' | ||
| + | * Benzen pi system dissymetrization (2 geometries (D6h and D3h); on each geometry 2 spin alternant determinants cf p154 on The Book) - Pbm : check how differentiate sigma vs + (sigma + pi) energies. | ||
| + | '''Objection : Using two spin-alternant determinants refers to Heisenberg’s spin hamiltonian theory, that we don’t teach. | ||
| + | Differentiating sigma vs sigma + pi energies is a bit off-topic. | ||
| + | ''' | ||
| + | |||
== Paper Exercices == | == Paper Exercices == | ||
== Hands on Exercice 1 (title) == | == Hands on Exercice 1 (title) == | ||
Version du 20 avril 2012 à 20:00
Tutorial n°4 (Friday p.m): State correlation diagrams ( W. Wu's Group)
Sason remarks and prospective 2 hours talk +
Philippe's remark on the initially proposed tutorial. are included in bold.
Qualitative
- Selected 1,3 dipoles (see with Philippe) : computation of 3-structure D-BOVB wave function, and of the biradical gap, I would rather correlate diradical weights with diradical gaps. For correlating with barriers, they can just read the paper.
- State correlation Diagrams in 3 centers systems : H3C. - H. - .CH3 (or 4 electrons .... H transfer barrier appearing in F H F(-) when the F ... F distance is increased (which avoids geometry problems).
Yes, but we could start with H3
- Benzen pi system dissymetrization (2 geometries (D6h and D3h); on each geometry 2 spin alternant determinants cf p154 on The Book) - Pbm : check how differentiate sigma vs + (sigma + pi) energies.
Objection : Using two spin-alternant determinants refers to Heisenberg’s spin hamiltonian theory, that we don’t teach. Differentiating sigma vs sigma + pi energies is a bit off-topic.