Différences entre les versions de « VBTutorial2 »

De Workshops
Aller à la navigation Aller à la recherche
Ligne 10 : Ligne 10 :
  
  
= Tutorial n°2 (Tuesday p.m): VB applications (A. Shurki + D. Danovitch)  =
+
= Tutorial n°2 (Tuesday p.m): VB applications on PI systems (A. Shurki + D. Danovitch)  =
 
== To the Tutors ==
 
== To the Tutors ==
 
'''[[Sason_remarks|Sason remarks and prospective 2 hours talk]]'''
 
'''[[Sason_remarks|Sason remarks and prospective 2 hours talk]]'''

Version du 25 mai 2012 à 04:02

Return to the program


How to modify this page :

  • first : log in (top right of this page) ;
  • click on [edit] (far right) to edit a section of the page ;
  • write your text directly in the wiki page, and click on the "Save page" button (bottom left) to save your modifications

See also this page for an introduction to the basics of the wiki syntax


Tutorial n°2 (Tuesday p.m): VB applications on PI systems (A. Shurki + D. Danovitch)

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.
  • 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.

(trash: * O2 paradigm : compute singlet - triplet gap : too hard)

Paper Exercices

Hands on Exercice 1 (title)

Subject

Here is a image example

Example alt text
Image example: Allyl Cation MO's

Th

To do

Access to files :

title title

Hands on Exercice 2 (title)

Hands on Exercice 3 (title)