Dual-Level Direct Dynamics Calculations of Deuterium and Carbon-13 Kinetic Isotope Effects for the Reaction Cl + CH4
- 22 May 1998
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 102 (24) , 4568-4578
- https://doi.org/10.1021/jp980759l
Abstract
No abstract availableKeywords
This publication has 48 references indexed in Scilit:
- D/H kinetic isotope effect in the reaction CH4+ClGeophysical Research Letters, 1996
- Implications of the large carbon kinetic isotope effect in the reaction CH4 + Cl for the 13C/12C ratio of stratospheric CH4Geophysical Research Letters, 1996
- The 13C, 14C, and 18O isotopic composition of CO, CH4, and CO2 in the higher southern latitudes lower stratosphereJournal of Geophysical Research: Atmospheres, 1995
- Carbon kinetic isotope effect in the reaction of CH4 with Cl atomsGeophysical Research Letters, 1995
- Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensionsJournal of the American Chemical Society, 1993
- MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theoryComputer Physics Communications, 1993
- POLYRATE 4: A new version of a computer program for the calculation of chemical reaction rates for polyatomicsComputer Physics Communications, 1992
- On the question of negative activation energies: absolute rate constants by RRKM and G1 theory for methyl + hydrogen halide .fwdarw. methane + halogen (Cl, Br) reactionsThe Journal of Physical Chemistry, 1991
- Transition state structure, barrier height, and vibrational frequencies for the reaction Cl+CH4→CH3+HClThe Journal of Chemical Physics, 1989
- Exact tunneling calculationsJournal of the American Chemical Society, 1971