Daniel Lambrecht

PQI2016 Daniel Lambrecht: Bridging Quantum Mechanics and Chemical Intuition

In his talk, entitled "Bridging QM and Chemical Intuition", Daniel Lambrecht (Pitt) shows how quantum mechanics can inform conceptual thinking in chemistry. 

He walks us through a well defined procedure that allows the calculation of "chemical" quantities that are not observables, for example the notion of charge transfer. The approach he describes is a flavor of energy decomposition analysis, and it can be applied to the calculation of properties such as vibrational spectra as demonstrated in their study.