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= Tutorial n°2 (Tuesday p.m): VB applications (A. Shurki + D. Danovitch) = | = Tutorial n°2 (Tuesday p.m): VB applications (A. Shurki + D. Danovitch) = | ||
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| + | '''[[Sason_remarks|Sason remarks and prospective 2 hours talk]]''' | ||
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| + | Philippe's remark on the initially proposed tutorial. are included in '''bold'''. | ||
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| + | '''Qualitative''' | ||
| + | * Exercices from The Book ... >PCH< (30') | ||
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| + | '''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. | ||
| + | * 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 ?) | ||
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| + | (trash: * O2 paradigm : compute singlet - triplet gap : too hard) | ||
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== Paper Exercices == | == Paper Exercices == | ||
== Hands on Exercice 1 (title) == | == Hands on Exercice 1 (title) == | ||
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.
- 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)