Abstract:
:Recent experiments have confirmed the importance of nuclear quantum effects even in large biomolecules at physiological temperature. Here we describe how the path integral formalism can be used to describe rigorously the nuclear quantum effects on equilibrium and kinetic properties of molecules. Specifically, we explain how path integrals can be employed to evaluate the equilibrium (EIE) and kinetic (KIE) isotope effects, and the temperature dependence of the rate constant. The methodology is applied to the [1,5] sigmatropic hydrogen shift in pentadiene. Both the KIE and the temperature dependence of the rate constant confirm the importance of tunneling and other nuclear quantum effects as well as of the anharmonicity of the potential energy surface. Moreover, previous results on the KIE were improved by using a combination of a high level electronic structure calculation within the harmonic approximation with a path integral anharmonicity correction using a lower level method.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Zimmermann T,Vaníček Jdoi
10.1007/s00894-010-0711-ysubject
Has Abstractpub_date
2010-11-01 00:00:00pages
1779-87issue
11eissn
1610-2940issn
0948-5023journal_volume
16pub_type
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