نتایج جستجو برای: kinetic evaluation
تعداد نتایج: 908499 فیلتر نتایج به سال:
Journal:
:The Journal of chemical physics
2005
Jirí Vanícek
William H Miller
Jesús F Castillo
F Javier Aoiz
A general quantum-mechanical method for computing kinetic isotope effects is presented. The method is based on the quantum-instanton approximation for the rate constant and on the path-integral Metropolis-Monte Carlo evaluation of the Boltzmann operator matrix elements. It computes the kinetic isotope effect directly, using a thermodynamic integration with respect to the mass of the isotope, th...
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