Monday, June 2, 2014

Quantum science seminar on hydrogen bonds

Each week at UQ there is a Quantum Science seminar. This is attended by people working in cold atoms, quantum information, condensed matter, quantum optics, and quantum engineered systems, mostly theorists. I am giving the seminar this week. I endeavoured to write an abstract that might be attractive and comprehensible to a broad audience. Here it is

The effect of quantum nuclear motion on hydrogen bonding

Most of chemistry can be understood by treating the atoms in molecules as classical particles. Quantum zero-point motion and tunnelling do not play a key role. Important exceptions are molecules involving hydrogen bonding, including water, proton sponges, organic acids, and some enzymes. Quantum nuclear effects are revealed by isotope substitution experiments where hydrogen is replaced by deuterium.
I will introduce a simple model for hydrogen bonding [1] based on a two-dimensional electronic Hilbert space that gives potential energy surfaces that can be used to calculate the quantum vibrational states of the shared proton/deuterium. This leads to a quantitative description of experimental data for bond lengths, vibrational frequencies, and isotope effects for a diverse range of chemical compounds [2].

[1] R.H. McKenzie, Chem. Phys. Lett. 535, 196 (2012).
[2] R.H. McKenzie, C. Bekker, B. Athokpam, and S.G. Ramesh, J. Chem. Phys. 140, 174508 (2014).

Here are the current version of the slides for the talk.
Comments welcome.
To make things more interesting I am going to follow David Mermin's suggestion and read from some referee reports I received about this work. I once heard Mermin do this is in a talk on quasi-crystals. It was very interesting because one of the referees was Linus Pauling!

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