Journal of Molecular Modeling

, Volume 13, Issue 6–7, pp 809–812 | Cite as

Proton transfer in some periodic molecular systems

Original Paper
First Online:
Received:
Accepted:

Abstract

The electronic structure of representative hydrogen bonded systems: hydrogen cyanide, imidazole and malonic acid have been studied at the non-empirical level. The role of the dimensionality on the potential barrier for the proton transfer has been examined. It was shown that it depends on the crystal structure and only in some cases like hydrogen cyanide or imidazole the relevant crystals may be considered as one-dimensional. However, for more complicated crystallographic structures, e.g. malonic acid, the evaluated barrier is strongly dependent on the dimensionality taken into account in our calculations.

Figure

Density of states for the imidazole dimer: MD-EQ- standard proton position (black line), MD-TR- proton position in the middle of the hydrogen bond (red line)

Keywords

Density of states Hydrogen bonding Periodic systems Proton transfer 
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Notes

Acknowledgement

The numerical calculations have been performed in part at Wrocław Centre for Networking and Supercomputing. The financial support of Wrocław University of Technology and important remarks of reviewers are also greatly acknowledged.

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Copyright information

© Springer-Verlag 2007

Authors and Affiliations

  1. 1.Institute of Physical and Theoretical ChemistryWrocław University of TechnologyWrocławPoland

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