Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH 3 OH by Triplet Oxygen Atoms
Journal Article
·
· Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
[3]
- Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States; Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States
- Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States; Center for Combustion Energy and Department of Thermal Engineering, Tsinghua University, Beijing 100084, PR China
- Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States
Not provided.
- Research Organization:
- Univ. of Minnesota, Minneapolis, MN (United States); Univ. of New Mexico, Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- FG02-86ER13579; SC0015997
- OSTI ID:
- 1534590
- Journal Information:
- Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 121, Issue 8; ISSN 1089-5639
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
Similar Records
High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomic hydrogen
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
Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: rate constants calculated for the reactions of HO2 with tert-butanol by including all 46 paths for abstraction at C and all six paths for abstraction at O
Journal Article
·
Mon Mar 07 00:00:00 EST 2011
· Journal of Chemical Physics
·
OSTI ID:1534590
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:1534590
Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: rate constants calculated for the reactions of HO2 with tert-butanol by including all 46 paths for abstraction at C and all six paths for abstraction at O
Journal Article
·
Mon Nov 23 00:00:00 EST 2015
· Physical Chemistry Chemical Physics. PCCP
·
OSTI ID:1534590