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VB applications on PI systems
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| − | + | <center><big><big><big> '''VB applications on PI systems''' </big></big></big></center> | |
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| + | = To the Tutors = | ||
'''[[Sason_remarks|Sason remarks and prospective 2 hours talk]]''' | '''[[Sason_remarks|Sason remarks and prospective 2 hours talk]]''' | ||
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* Ozone : paper exercise ; expand MO wf in VB basis, wieghts of biradical with HF, compute with XMVB (VBSCF, BOVB) | * 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.''' | * 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.''' | ||
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| − | (trash: * O2 paradigm : compute singlet - triplet gap : too hard) | + | (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.''') | ||
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| + | = Exercices = | ||
| − | == | + | == Exercice 1 (title) == |
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=== Subject === | === Subject === | ||
Here is a image example [[File:Allyl_cation_MO.png|thumb|right| 100px|alt=Example alt text |Image example: Allyl Cation MO's]] | Here is a image example [[File:Allyl_cation_MO.png|thumb|right| 100px|alt=Example alt text |Image example: Allyl Cation MO's]] | ||
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[[VBFile 2-2 | title]] | [[VBFile 2-2 | title]] | ||
| − | == | + | == Exercice 2 (title) == |
| − | == | + | == Exercice 3 (title) == |
Version du 25 mai 2012 à 08:31
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To the Tutors
Sason remarks and prospective 2 hours talk +
Philippe's remark on the initially proposed tutorial. are included in bold.
Qualitative
- Exercices from The Book ... >PCH< (30')
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
Exercice 1 (title)
Subject
Here is a image example
Th