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| Ligne 12 : | Ligne 12 : | ||
'''Computational''' | '''Computational''' | ||
* 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. | + | * 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) |
* 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 19:51
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)
- 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)