VBTutorial4

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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.

Hands on Exercice 1 (title)

Access to files :

title title