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| Ligne 13 : | Ligne 13 : | ||
* Allyl cation : VB 3 configuration (3rd configuration has a large weight). | * Allyl cation : VB 3 configuration (3rd configuration has a large weight). | ||
* 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.''' | ||
| − | * H2O lone pairs : compute H2O+ states (2 configurations mixing) | + | * 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.''' |
| − | '''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.''' | ||
* R-X bond dissociation to R. .X and R(+) (-)X for stable ionic dissociation ... via solvent effects? (is that possible with xiamen ?) | * R-X bond dissociation to R. .X and R(+) (-)X for stable ionic dissociation ... via solvent effects? (is that possible with xiamen ?) | ||
Version du 20 avril 2012 à 19:53
Tutorial n°2 (Tuesday p.m): VB applications (A. Shurki + D. Danovitch)
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).
- 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.
- 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.
- R-X bond dissociation to R. .X and R(+) (-)X for stable ionic dissociation ... via solvent effects? (is that possible with xiamen ?)
(trash: * O2 paradigm : compute singlet - triplet gap : too hard)