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Car-Parrinello molecular dynamics study of anharmonic systems: a Mannich base in solution

Aneta Jezierska1, Jarosław Panek, Urban Borstnik

  • 1University of Wrocław, Faculty of Chemistry, 14 F. Joliot-Curie, 50-383 Wrocław, Poland.

The Journal of Physical Chemistry. B
|April 24, 2007
PubMed
Summary

This study used Car-Parrinello molecular dynamics to analyze the vibrational properties of an intramolecular hydrogen bond in a Mannich base. The method accurately reproduced O-H stretching modes and demonstrated its value for studying liquid-phase systems.

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