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== Hands on Exercice 1 (title) == | == Hands on Exercice 1 (title) == | ||
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Version du 20 avril 2012 à 20:04
Tutorial n°4 (Friday p.m): State correlation diagrams ( W. Wu's Group)
To the Tutors
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
Hands on Exercice 1 (title)
Subject
Here is a image example
