Path integral evaluation of the kinetic isotope effects based on the quantum instanton approximation

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dc.creatorVanicek, Jiri
dc.creatorMiller, William H.
dc.date2006-04-18
dc.date.accessioned2026-07-07T07:11:39Z
dc.date.available2026-07-07T07:11:39Z
dc.descriptionA general method for computing kinetic isotope effects is described. The method uses the quantum-instanton approximation and is based on the thermodynamic integration with respect to the mass of the isotopes and on the path-integral Monte-Carlo evaluation of relevant thermodynamic quantities. The central ingredients of the method are the Monte-Carlo estimators for the logarithmic derivatives of the partition function and the delta-delta correlation function. Several alternative estimators for these quantities are described here and their merits are compared on the benchmark hydrogen-exchange reaction, H+H_2->H_2+H on the Truhlar-Kuppermann potential energy surface. Finally, a qualitative discussion of issues arising in many-dimensional systems is provided.
dc.description11 pages, 2 figures, proceedings
dc.identifierhttps://arxiv.org/abs/physics/0604150
dc.identifierhttp://arxiv.org/abs/physics/0604150
dc.identifierThe 8th International Conference: Path Integrals from Quantum Information to Cosmology, Eds. C. Burdik, O. Navratil and S. Posta, JINR, Dubna, 2005
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/111833
dc.subjectChemical Physics
dc.subjectComputational Physics
dc.titlePath integral evaluation of the kinetic isotope effects based on the quantum instanton approximation
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