3. Quantum Instanton Evaluation of the Kinetic Isotope Effects and of the Temperature Dependence of the Rate Constant

  1. Herbert DaCosta and
  2. Maohong Fan
  1. Jiří Vaníček

Published Online: 7 DEC 2011

DOI: 10.1002/9781118166123.ch3

Rate Constant Calculation for Thermal Reactions: Methods and Applications

Rate Constant Calculation for Thermal Reactions: Methods and Applications

How to Cite

Vaníček, J. (2011) Quantum Instanton Evaluation of the Kinetic Isotope Effects and of the Temperature Dependence of the Rate Constant, in Rate Constant Calculation for Thermal Reactions: Methods and Applications (eds H. DaCosta and M. Fan), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9781118166123.ch3

Author Information

  1. Laboratory of Theoretical Physical Chemistry, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland

Publication History

  1. Published Online: 7 DEC 2011
  2. Published Print: 29 DEC 2011

ISBN Information

Print ISBN: 9780470582305

Online ISBN: 9781118166123

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Keywords:

  • QI approximation, kinetic isotope effects;
  • temperature dependence of rate constant;
  • PI formalism, in computing partition function

Summary

This chapter contains sections titled:

  • Introduction

  • Arrhenius Equation, Transition State Theory, and the Wigner Tunneling Correction

  • Quantum Instanton Approximation for the Rate Constant

  • Kinetic Isotope Effects

  • Temperature Dependence of the Rate Constant

  • Path Integral Representation of Relevant Quantities

  • Examples

  • Summary

  • Appendix: Reactions

  • Acknowledgments

  • References