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Quantum nature of the hydrogen bond Xin-Zheng Li, Brent Walker, and Angelos Michaelides1
 

Summary: Quantum nature of the hydrogen bond
Xin-Zheng Li, Brent Walker, and Angelos Michaelides1
London Centre for Nanotechnology and Department of Chemistry, University College London, London WC1E 6BT, United Kingdom
Edited by Michael L. Klein, Temple University, Philadelphia, PA, and approved February 23, 2011 (received for review November 9, 2010)
Hydrogen bonds are weak, generally intermolecular bonds, which
hold much of soft matter together as well as the condensed phases
of water, network liquids, and many ferroelectric crystals. The
small mass of hydrogen means that they are inherently quantum
mechanical in nature, and effects such as zero-point motion and
tunneling must be considered, though all too often these effects
are not considered. As a prominent example, a clear picture for
the impact of quantum nuclear effects on the strength of hydrogen
bonds and consequently the structure of hydrogen bonded sys-
tems is still absent. Here, we report ab initio path integral molecu-
lar dynamics studies on the quantum nature of the hydrogen bond.
Through a systematic examination of a wide range of hydrogen
bonded systems we show that quantum nuclear effects weaken
weak hydrogen bonds but strengthen relatively strong ones. This
simple correlation arises from a competition between anharmonic
intermolecular bond bending and intramolecular bond stretching.

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge
Weeks, Eric R. - Department of Physics, Emory University

 

Collections: Chemistry; Materials Science; Physics