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* 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

Return to the program

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)



Paper Exercices

Hands on Exercice 1 (title)

Subject

To do

Access to files :

title title

Hands on Exercice 2 (title)

Hands on Exercice 3 (title)