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VB applications on PI systems

To the Tutors

Philippe's remark on the initially proposed tutorial. are included in bold.

Qualitative

Computational

Allyl cation : VB 3 configuration (3rd configuration has a large weight).
Benzene : question about basis of covelent structures (paper exercise, then xmvb zith str=cov), then all ionics.
Ozone : paper exercise ; expand MO wf in VB basis, wieghts of biradical with HF, compute with XMVB (VBSCF, BOVB)
Benzyl radical with most spin alternant determinants (2 determinants) (p228 of The Book) show spin location. Objection : this uses Heisenberg spin hamiltonian theory, a topic that we do not teach.

(trash: * O2 paradigm : compute singlet - triplet gap : too hard

H2O lone pairs : compute H2O+ states (2 configurations mixing) Objection : did you try to do that ? If we let the orbitals optimize themselves, I guess we will converge to the MO solution with weight 1.0, the other structure with weigt 0.0. The H2O+ states would better be done as qualitative exercises.)

Exercices

Here is a image example

Image example: Allyl Cation MO's

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