Machine Learning Quantum Reaction Rate Constants
نویسندگان
چکیده
منابع مشابه
Estimating Reaction Rate Constants with Neural Networks
Solutions are proposed for the central problem of estimating the reaction rate coefficients in homogeneous kinetics. The first is based upon the fact that the right hand side of a kinetic differential equation is linear in the rate constants, whereas the second one uses the technique of neural networks. This second one is discussed deeply and its advantages, disadvantages and conditions of appl...
متن کاملStationary phase evaluations of quantum rate constants.
We compute the quantum rate constant based on two extended stationary phase approximations to the imaginary-time formulation of the quantum rate theory. The optimized stationary phase approximation to the imaginary-time flux-flux correlation function employs the optimized quadratic reference system to overcome the inaccuracy of the quadratic expansion in the standard stationary phase approximat...
متن کاملQuantum rate constants for the H21OH reaction with the centrifugal sudden approximation
The cumulative reaction probability ~CRP! has been calculated for the H21OH↔H2O1H in its full dimensionality by using the centrifugal sudden ~CS! approximation for J.0. The Boltzmann average of the CRP provides the most accurate thermal rate constant to date for the title reaction on the Walch, Dunning, Schatz, Elgersma ~WDSE! potential energy surface ~PES!. It is found that the theoretical rat...
متن کاملQuantum calculation of thermal rate constants for the H + D, reaction
Thermal rate constants for the H + D, reaction on the LSTH potential-energy surface are determined quantum mechanically over T = 300-1500 K using the quantum flux-flux autocorrelation function of Miller [J. Chem. Phys. 61, 1823 ( 1974) 3. Following earlier works [T. J. Park and J. C. Light, J. Chem. Phys. 91,974 ( 1989); T. J. Park and J. C. Light, ibid. 94, 2946 ( 199 1) 1, we use the adiabati...
متن کاملWater clusters on graphite: methodology for quantum chemical a priori prediction of reaction rate constants.
The properties, interactions, and reactions of cyclic water clusters (H(2)O)(n=1-5) on model systems for a graphite surface have been studied using pure B3LYP, dispersion-augmented density functional tight binding (DFTB-D), and integrated ONIOM(B3LYP:DFTB-D) methods. Coronene C(24)H(12) as well as polycircumcoronenes C(96)H(24) and C(216)H(36) in monolayer, bilayer, and trilayer arrangements we...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2020
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.0c05992