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 (A. Shurki + D. Danovitch)

To the Tutors

Philippe's remark on the initially proposed tutorial. are included in bold.

Qualitative

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)

Here is a image example

Image example: Allyl Cation MO's

Th