Sason remarks

I thought to follow Philippe and give you an idea about my prospective 2 hours talk. I am attaching for this purpose a 1.5 hours talk I gave in a workshop in Bersannone, recently, focusing on VB correlation diagrams and predictions of reactivity. Here are the likely contents of the talks I will be giving:

(a) Introduction: I will mention the MO (MO-CI)->VB projection using H2 as an example. Here I think that this can be a great tutoring exercise because it will give the users a first feeling on how to get VB structures from MO/MO-CI wave functions. Chapter 3 of the book is a good source for this and other problems (e.g., the excited singlet and triplet states of H2 in VB). Exercises (Ex) 3.1 and 3.2 are good too and they have solutions. An additional aspect is to use different orbital types to write a VB wave functions, e.g. pages 44, 64 in the book (boaf). There are other exercises, in localization which may be very useful too.

(b) More introduction material in my talk is showing how we understand spin polarization in radicals (e.g., ally radical and higher homologs) using VB. See for example, page 198-200 and Ex 7.1 and 7.2 in the book.

(c) I talk about VB expressions using a Huckel type VB, and so does Philippe. The material is in pp 49-57 an Ex 3.3 and 3.4

(d) I then talk about VBSCD and VBCMD. The material is based on Chapter 6 of the book. On pp 119-124 you will find the construction of the simple VBSCDs for 3- and 4-electrons on 3-centers. This can be a good exercise. Additional good exercises are the applications to more complex reactions on pp 124-137. Essential tutorial for my application to H-abstraction reactions are Ex. 6.3, Ex 6.5: (boaf) here you will find simple derivations of the G, f, and B for 3-electron/3-center reactions (Ex 6.4 is not so good since it uses only bond dissociation energy for gauging G, while as I am showing in my talk, one should use the vertical bond strength (D)). Ex 6.6 is interesting and challenging (boaf)

(e) I also use VBCMD (3-curve diagrams) for P450. Pp 144-152 of the book is useful for tutoring this. If you want to challenge yourselves, you can try to tutor the VBSCD for P450… (boaf)

(f) Finally, Benoit asked me to do some photochemistry (conical intersections, etc). I will. Philippe suggested a good tutoring for this using H3 (equilateral).

Two more comments:

(1) One tutoring has to usher the users through the output of a VB calculation. Chapter 2 in the book is a good material for this turoring.

(2) Chapter 3 has good tutoring material for Philippe’s talk

I think this gives sufficient material to think about the tutoring, which Stephane allocated at the beginning of each session.