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Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations

Jing Huang1, Marcin Buchowiecki, Tibor Nagy

  • 1Department of Chemistry, University of Basel, Klingelbergstrasse 80, Basel, Switzerland. m.meuwly@unibas.ch.

Physical Chemistry Chemical Physics : PCCP
|November 16, 2013
PubMed
Summary

The kinetic isotope effect in malonaldehyde was calculated using quantum simulations. Zero-point energy effects significantly influence this effect, with tunneling playing a minor role at room temperature.

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