Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction: a six-dimensional study.

Communication: full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 → CH3 + H2O.

The kinetic isotope effect (KIE) of the seven-atom reactions OH + CH4 → CH3 + H2O and OH + CD4 → CD3 + HDO over the temperature range 200-1000 K is investigated using ring polymer molecular dynamics (RPMD) on a full-dimensional potential energy surface. A comparison of RPMD with previous theoretical results obtained using transition state theory shows that RPMD is a more reliable theoretical ap...

Reduced Dimensionality Quantum Reaction Dynamics of OH + CH4 → H2O + CH3

Communication: direct comparison between theory and experiment for correlated angular and product-state distributions of the ground-state and stretching-excited O((3)P) + CH4 reactions.

Motivated by a recent experiment [H. Pan and K. Liu, J. Chem. Phys. 140, 191101 (2014)], we report a quasiclassical trajectory study of the O((3)P) + CH4(vk = 0, 1) → OH + CH3 [k = 1 and 3] reactions on an ab initio potential energy surface. The computed angular distributions and cross sections correlated to the OH(v = 0, 1) + CH3(v = 0) coincident product states can be directly compared to exp...

Structural requirements and reaction pathways in methane activation and chemical conversion catalyzed by rhodium

Kinetic and isotopic tracer methods led to a simple and unifying mechanistic proposal for reactions of CH4 with CO2 and H2O, for its decomposition on Rh clusters, and for water–gas shift reactions. Kinetic rates for forward reactions were measured by correcting net rates for approach to equilibrium and by eliminating transport artifacts. These rates were proportional to CH4 pressure (5–450 kPa)...

Reaction Dynamics of NH2+OH on an Interpolated Potential Energy Surface

QCT calculations were performed to study the behavior of energized NH2OH formed by association collision of NH2 radical with OH radical. A potential energy surface that describes the behavior of the title reaction has been constructed by interpolation of ab initio data. H2O, HON, HNO, NH3, O, H2NO, cis or trans-HONH, and H products and two vibrationally energized NH2OH and NH3O adducts were obs...