In The Shadow of Electrons: Nuclear Quantum Effects in Chemistry

Page: 394

D. Hollasa, E. Muchováa, and P. Slavíčeka,b

a Department of Physical Chemistry, University of Chemistry and Technology, Prague, b J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Prague

Keywords: quantum chemistry, nuclear quantum effects, zero point energy, quantum delocalization, path integral molecular dynamics, vibrational bonding


In chemistry, quantum effects are usually attributed to electrons. In this article we show that even nuclear motion frequently exhibits quantum features. We describe both commonly known and a bit unusual phenomena tightly connected to quantum delocalization in the coordinate and momentum space. We also present modern simulation techniques that can adequately describe nuclear quantum effects and the consequences of quantum nature on the structure of liquids. Lastly, we show nuclear quantum effects in electronic spectroscopies.


Full text (PDF)