Beyond Transition State Theory: Accurate Description of Nuclear Quantum Effects on the Rate and Equilibrium Constants of Chemical Reactions Using Feynman Path Integrals

Nuclear tunneling and other nuclear quantum effects have been shown to play a significant role in molecules as large as enzymes even at physiological temperatures. I discuss how these quantum phenomena can be accounted for rigorously using Feynman path integrals in calculations of the equilibrium and kinetic isotope effects as well as of the temperature dependence of the rate constant. Because these calculations are extremely computationally demanding, special attention is devoted to increasing the computational efficiency by orders of magnitude by employing efficient path integral estimators.


Published in:
Chimia -Zurich-, 65, 9, 715-719
Year:
2011
Publisher:
Schweizerische Chemische Gesellschaft
ISSN:
0009-4293
Keywords:
Laboratories:


Note: The status of this file is: EPFL only


 Record created 2011-10-13, last modified 2018-12-03

Publisher's version:
Download fulltext
PDF

Rate this document:

Rate this document:
1
2
3
 
(Not yet reviewed)