Thursday, July 9, 2015

Diabatic states rock!

Physical Chemistry Chemical Physics has just published a series of four articles by Jeff Reimers, Laura McKemmish, Noel Hush, and myself.

A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticity"

Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born-Oppenheimer breakdown corrections

Electron-vibration entanglement in the Born-Oppenheimer description of chemical reactions and spectroscopy

Bond angle variations in XH3 [X=N,P,As,Sb,Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model

It took a number of years to finish these papers. I am certainly the junior co-author and I commend my co-authors for all their hard work and perseverance.

The four papers have two common related themes, that are hopefully not lost in all the technical detail.

1. Diabatic states provide a powerful scheme, both conceptually and quantitatively, to describe a wide range of chemical phenomena.
2. This can be nicely illustrated using a simple model Hamiltonian describing the coupling of two electronic states to a single vibrational mode.
In chemistry language this is a E x beta Jahn-Teller model. In condensed matter language, is a two-site spinless fermion Holstein model.

We welcome comments.

Update (24 September, 2015). The papers made it to the cover of the print edition.

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