Reaction-Path Dynamics and Theoretical Rate Constants for the CH3F + Cl → HCl + CH2F Reaction by Direct Dynamics Method
- 1 September 1997
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 119 (38) , 9033-9038
- https://doi.org/10.1021/ja971185l
Abstract
No abstract availableThis publication has 34 references indexed in Scilit:
- Improved Dual-Level Direct Dynamics Method for Reaction Rate Calculations with Inclusion of Multidimensional Tunneling Effects and Validation for the Reaction of H with trans-N2H2The Journal of Physical Chemistry A, 1997
- On the interpolation of the frequencies of vibrational modes in variational transition state calculations: an adiabatic or diabatic scheme?Molecular Physics, 1996
- Recalibration of Two Earlier Potential Energy Surfaces for the CH4 + H → CH3 + H2 Reaction. Application of Variational Transition-State Theory and Analysis of the Kinetic Isotope Effects Using Rectilinear and Curvilinear CoordinatesThe Journal of Physical Chemistry, 1996
- Reliability of the Single-Point Calculation Technique at Characteristic Points of the Potential Energy SurfaceThe Journal of Physical Chemistry, 1995
- A reappraisal of the structures and stabilities of prototype distonic radical cations and their conventional isomersThe Journal of Physical Chemistry, 1994
- Rate constants for the gas‐phase reactions of Cl atoms with a series of hydrofluorocarbons and hydrochlorofluorocarbons at 298 ± 2 KInternational Journal of Chemical Kinetics, 1992
- Transition state structure, barrier height, and vibrational frequencies for the reaction Cl+CH4→CH3+HClThe Journal of Chemical Physics, 1989
- POLYRATE: A general computer program for variational transition state theory and semiclassical tunneling calculations of chemical reaction ratesComputer Physics Communications, 1987
- Flash photolysis resonance fluorescence investigation of the temperature dependencies of the reactions of chlorine(2P) atoms with methane, chloromethane, fluoromethane, excited fluoromethane, and ethaneThe Journal of Physical Chemistry, 1977
- The Study of Chlorine Atom Reactions in the Gas PhaseJournal of the American Chemical Society, 1955