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Proton tunnelling in intermolecular hydrogen bonds

Abstract

The wavefunctions of particles extend beyond the classically accessible regions of potential energy-surfaces (PES). A manifestation of this partial delocalization is the quantum-mechanical tunneling effect which enables a particle to escape from a metastable potential-well. Tunnelling is most important for the lightest atoms, so that the determination of its contribution to proton transfer, one of the most fundamental chemical reactions, is an important issue. QENS and NMR techniques have been employed to study the motion of protons in the hydrogen bond of benzoic-acid crystals, a system which has emerged as a particularly suitable model since proton transfer occurs in a near symmetric double-well potential. The influence of quantum tunnelling was revealed and investigated in these experiments. This work provides an experimental benchmark for theoretical descriptions of translational proton-tunnelling. (author). 7 refs.
Authors:
Horsewill, A J; [1]  Johnson, M R; [2]  Trommsdorff, H P [3] 
  1. Nottingham Univ. (United Kingdom)
  2. Institut Max von Laue - Paul Langevin (ILL), 38 - Grenoble (France)
  3. Grenoble-1 Univ., 38 (France)
Publication Date:
Apr 01, 1997
Product Type:
Technical Report
Report Number:
ILL-RA-1996
Reference Number:
SCA: 665100; PA: AIX-29:017472; EDB-98:056595; SN: 98001951569
Resource Relation:
Other Information: DN: 7 refs.; PBD: Apr 1997; Related Information: Is Part Of Annual Report 96; PB: [121] p.
Subject:
66 PHYSICS; BENZOIC ACID; INTERMOLECULAR FORCES; NEUTRON DIFFRACTION; NMR SPECTRA; PROTONS; TUNNEL EFFECT; WAVE FUNCTIONS
OSTI ID:
593254
Research Organizations:
Institut Max von Laue - Paul Langevin (ILL), 38 - Grenoble (France).
Country of Origin:
France
Language:
English
Other Identifying Numbers:
Other: ON: DE98617526; TRN: FR9704855017472
Availability:
INIS; OSTI as DE98617526
Submitting Site:
FRN
Size:
pp. 40-41
Announcement Date:
Jun 03, 1998

Citation Formats

Horsewill, A J, Johnson, M R, and Trommsdorff, H P. Proton tunnelling in intermolecular hydrogen bonds. France: N. p., 1997. Web.
Horsewill, A J, Johnson, M R, & Trommsdorff, H P. Proton tunnelling in intermolecular hydrogen bonds. France.
Horsewill, A J, Johnson, M R, and Trommsdorff, H P. 1997. "Proton tunnelling in intermolecular hydrogen bonds." France.
@misc{etde_593254,
title = {Proton tunnelling in intermolecular hydrogen bonds}
author = {Horsewill, A J, Johnson, M R, and Trommsdorff, H P}
abstractNote = {The wavefunctions of particles extend beyond the classically accessible regions of potential energy-surfaces (PES). A manifestation of this partial delocalization is the quantum-mechanical tunneling effect which enables a particle to escape from a metastable potential-well. Tunnelling is most important for the lightest atoms, so that the determination of its contribution to proton transfer, one of the most fundamental chemical reactions, is an important issue. QENS and NMR techniques have been employed to study the motion of protons in the hydrogen bond of benzoic-acid crystals, a system which has emerged as a particularly suitable model since proton transfer occurs in a near symmetric double-well potential. The influence of quantum tunnelling was revealed and investigated in these experiments. This work provides an experimental benchmark for theoretical descriptions of translational proton-tunnelling. (author). 7 refs.}
place = {France}
year = {1997}
month = {Apr}
}