Thermal Rate Coefficients and Kinetic Isotope Effects for the Reaction OH + CH 4 → H 2 O + CH 3 on an ab Initio-Based Potential Energy Surface
Journal Article
·
· Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
- School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, China
- Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, United States
Not provided.
- Research Organization:
- Univ. of New Mexico, Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- SC0015997
- OSTI ID:
- 1539169
- Journal Information:
- Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 122, Issue 10; ISSN 1089-5639
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
Similar Records
Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH 4 → CH 3 + H 2 O
New potential energy surface for the CH/sub 3/+H/sub 2/bold-arrow-left-rightCH/sub 4/+H reaction: Calibration and calculations of rate constants and kinetic isotope effects by variational transition state theory and semiclassical tunneling calculations
Ab initio transition state theory calculations of the reaction rate for OH+CH sub 4 r arrow H sub 2 O+CH sub 3
Journal Article
·
Fri Jun 14 00:00:00 EDT 2013
· Journal of Chemical Physics
·
OSTI ID:1539169
+2 more
New potential energy surface for the CH/sub 3/+H/sub 2/bold-arrow-left-rightCH/sub 4/+H reaction: Calibration and calculations of rate constants and kinetic isotope effects by variational transition state theory and semiclassical tunneling calculations
Journal Article
·
Tue Dec 15 00:00:00 EST 1987
· J. Chem. Phys.; (United States)
·
OSTI ID:1539169
Ab initio transition state theory calculations of the reaction rate for OH+CH sub 4 r arrow H sub 2 O+CH sub 3
Journal Article
·
Wed Aug 01 00:00:00 EDT 1990
· Journal of Chemical Physics; (USA)
·
OSTI ID:1539169