An alternative derivation of ring-polymer molecular dynamics transition-state theory
نویسندگان
چکیده
منابع مشابه
Ring-polymer molecular dynamics: Rate coefficient
Following our previous study of prototypical insertion reactions of energetically asymmetric type with the RPMD (Ring-Polymer Molecular Dynamics) method [Y. Li, Y. Suleimanov, and H. Guo, J. Phys. Chem. Lett. 5, 700(2014)], we extend it to two other prototypical insertion reactions with much less exothermicity (near thermoneutral), namely, X + H2 HX + H where X = C(1D), S(1D), in order to ass...
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We recently obtained a quantum-Boltzmann-conserving classical dynamics by making a single change to the derivation of the "Classical Wigner" approximation. Here, we show that the further approximation of this "Matsubara dynamics" gives rise to two popular heuristic methods for treating quantum Boltzmann time-correlation functions: centroid molecular dynamics (CMD) and ring-polymer molecular dyn...
متن کاملRelation of centroid molecular dynamics (CMD) and ring-polymer molecular dynamics (RPMD) to exact quantum dynamics
We recently obtained a quantum-Boltzmann-conserving classical dynamics by making a single change to the derivation of the ‘Classical Wigner’ approximation. Here, we show that the further approximation of this ‘Matsubara dynamics’ gives rise to two popular heuristic methods for treating quantum Boltzmann time-correlation functions: centroid molecular dynamics (CMD) and ring-polymer molecular dyn...
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We present RPMDrate, a computer program for the calculation of gas phase bimolecular reaction rate coefficients using the ring polymer molecular dynamics (RPMD) method. The RPMD rate coefficient is calculated using the Bennett-Chandler method as a product of a static (centroid density quantum transition state theory (QTST) rate) and a dynamic (ring polymer transmission coefficient) factor. The ...
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We have used the ring polymer molecular-dynamics method to study the translational and orientational motions in an extended simple point charge model of liquid water under ambient conditions. We find, in agreement with previous studies, that quantum-mechanical effects increase the self-diffusion coefficient D and decrease the relaxation times around the principal axes of the water molecule by a...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2016
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4947589