I'm currently in organic synthesis seeking to develop quantitative "physical" (that of a physicist), rather than "chemical", intuition for areas where traditional VSEPR/ MO models cannot fully describe the reactivity of atoms. Even if these problems are ultimately computational, I'm looking for a first-principles basis of reactivity to aid my intuition.

Searching for answers has led me to questions like:

How exactly do orbitals hybridize? E.g., if I put OH- and H+ in a room together, will applying TDSE to both their independent wave functions eventually give me the desired linear combination of wave functions?

At short distances between two reactive partners, through what quantum mechanism do atoms' electrons influence their reactive partner's electronic structure. That is to say, undergraduate QM does not really discuss how wavefunctions exert EM forces and how EM forces in turn influence other wavefunctions.

And so on.

Using the search function, I've found several suggestions for quantum chemistry texts that discuss electronic structure, but have yet to find one that satisfactorily provides a step-by-step walkthrough of the various quantum phenomena involved in the kinetics of reactivity. I suspect these questions dabble into QFT areas, which I'm comfortable with.

Such a text, ideally, would discuss the mathematical origin of anti-bonding orbitals and other phenomena undergrad QM/ QChem courses do not generally cover.


  • $\begingroup$ Maybe Steven Bachrach's book "Computational Organic Chemistry" blog here would have this? $\endgroup$ Commented Jul 2, 2017 at 1:24


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