The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4→H2+CH3 reaction
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Bimolecular reaction rates from ring polymer molecular dynamics.On the efficient path integral evaluation of thermal rate constants within the quantum instanton approximation.Communication: A six-dimensional state-to-state quantum dynamics study of the H + CH4 → H2 + CH3 reaction (J = 0).The hydrogen abstraction reaction H + CH4. I. New analytical potential energy surface based on fitting to ab initio calculations.Dynamics of X+CH4 (X=H,O,Cl) reactions: how reliable is transition state theory for fine-tuning potential energy surfaces?Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics.A full dimensional, nine-degree-of-freedom, time-dependent quantum dynamics study for the H2+C2H reaction.Path integral calculation of thermal rate constants within the quantum instanton approximation: application to the H + CH4 --> H2 + CH3 hydrogen abstraction reaction in full Cartesian space.Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations.On the equivalence of two commonly used forms of semiclassical instanton theory.Kinetic isotope effects and how to describe them.An eight-degree-of-freedom quantum dynamics study for the H2+C2H system.Fast Shepard interpolation on graphics processing units: potential energy surfaces and dynamics for H + CH4 → H2 + CH3.Seven-dimensional quantum dynamics study of the O(3P)+CH4 reaction.Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 → H2 + CH3 reaction on a neural network PES.Improved methods for Feynman path integral calculations and their application to calculate converged vibrational–rotational partition functions, free energies, enthalpies, entropies, and heat capacities for methaneErratum: “Calculation of converged rovibrational energies and partition function for methane using vibrational–rotational configuration interaction” [J. Chem. Phys. 121, 2071 (2004)]Converged vibrational energy levels and quantum mechanical vibrational partition function of ethaneCalculation of converged rovibrational energies and partition function for methane using vibrational–rotational configuration interactionValidation of variational transition state theory with multidimensional tunneling contributions against accurate quantum mechanical dynamics for H+CH4→H2+CH3 in an extended temperature intervalParametrized direct dynamics study of rate constants of H with CH4 from 250 to 2400 KAb initiorate constants from hyperspherical quantum scattering: Application to H+CH4→H2+CH3
P2860
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P2860
The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4→H2+CH3 reaction
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name
The importance of an accurate ...... s of the H+CH4→H2+CH3 reaction
@en
The importance of an accurate ...... s of the H+CH4→H2+CH3 reaction
@nl
type
label
The importance of an accurate ...... s of the H+CH4→H2+CH3 reaction
@en
The importance of an accurate ...... s of the H+CH4→H2+CH3 reaction
@nl
prefLabel
The importance of an accurate ...... s of the H+CH4→H2+CH3 reaction
@en
The importance of an accurate ...... s of the H+CH4→H2+CH3 reaction
@nl
P2093
P356
P1476
The importance of an accurate ...... s of the H+CH4→H2+CH3 reaction
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P2093
Dunyou Wang
Joel M. Bowman
P304
P356
10.1063/1.1370944
P407
P577
2001-06-01T00:00:00Z