Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Thermal Decomposition of CH 3 O: A Curious Case of Pressure-Dependent Tunneling Effects

Journal Article · · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
 [1];  [2];  [1];  [1]
  1. Quantum Theory Project, Department of Chemistry and Physics, University of Florida, Gainesville, Florida 32611, United States
  2. Departments of Chemistry and Atmospheric Sciences, Colorado State University, Ft. Collins, Colorado 80523, United States
+ Show Author Affiliations

Not provided.

Research Organization:
Univ. of Florida, Gainesville, FL (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0018164
OSTI ID:
1852516
Journal Information:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 125, Issue 31; ISSN 1089-5639
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (47)

A Review of The Methanol Economy: The Fuel Cell Route January 2020
Recent Progress in Direct Conversion of Methane to Methanol Over Copper-Exchanged Zeolites July 2019
An Experimental and Numerical Study on Supported Ultra-Lean Methane Combustion June 2019
A detailed experimental and theoretical study on the decomposition of methoxy radicals January 2001
Direct Study on the Unimolecular Decomposition of Methoxy Radicals: The Role of the Tunneling Effect January 2000
Computed barrier heights for H+CH 2 O↔CH 3 O↔CH 2 OH February 1993
Master Equation Modeling of the Unimolecular Decompositions of Hydroxymethyl (CH 2 OH) and Methoxy (CH 3 O) Radicals to Formaldehyde (CH 2 O) + H August 2013
Experimental and Kinetic Modeling Study of Methanol Ignition and Oxidation at High Pressure: STUDY OF METHANOL IGNITION AND OXIDATION AT HIGH PRESSURE March 2013
H + H 2 Thermal Reaction: A Convergence of Theory and Experiment August 2003
Modeling the Kinetics of Bimolecular Reactions November 2006
Current Status of Transition-State Theory January 1996
Pressure-Dependent Rate Constant Caused by Tunneling Effects: OH + HNO 3 as an Example April 2020
High-accuracy extrapolated ab initio thermochemistry. IV. A modified recipe for computational efficiency June 2019
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen January 1989
General contraction of Gaussian basis sets. I. Atomic natural orbitals for first‐ and second‐row atoms April 1987
A fifth-order perturbation comparison of electron correlation theories May 1989
Non-iterative fifth-order triple and quadruple excitation energy corrections in correlated methods February 1990
Vibration–Rotation Structure in Asymmetric- and Symmetric-Top Molecules January 1972
Coupled-cluster techniques for computational chemistry: The CFOUR program package June 2020
Full Iterative Solution of the Two-Dimensional Master Equation for Thermal Unimolecular Reactions January 1996
Solution of Some One- and Two-Dimensional Master Equation Models for Thermal Dissociation:  The Dissociation of Methane in the Low-Pressure Limit May 2002
Predictive a priori pressure-dependent kinetics December 2014
Pragmatic Solution for a Fully E , J -Resolved Master Equation March 2020
Theory of thermal unimolecular reactions at low pressures. I. Solutions of the master equation June 1977
Empirical Equations to Calculate 16 of the Transport Collision Integrals Ω ( l, s )* for the Lennard‐Jones (12–6) Potential August 1972
Semi-classical theory for non-separable systems:. Construction of “good” action-angle variables for reaction rate constants January 1977
Ab initio calculation of anharmonic constants for a transition state, with application to semiclassical transition state tunneling probabilities August 1990
Semiclassical transition state theory. A new perspective October 1993
A practical implementation of semi-classical transition state theory for polyatomics October 2010
Ab Initio Reaction Rate Constants Computed Using Semiclassical Transition-State Theory: HO + H 2 → H 2 O + H and Isotopologues May 2011
Tunneling corrections to unimolecular rate constants, with application to formaldehyde November 1979
Reduced dimensionality theory of quantum reactive scattering June 1991
Quantum mechanical investigation of the O+H2→OH+H reaction July 2003
Three-Dimensional Master Equation (3DME) Approach August 2018
A Steady-State Approximation to the Two-Dimensional Master Equation for Chemical Kinetics Calculations February 2015
Master Equation Analysis of Thermal Activation Reactions: Reversible Isomerization and Decomposition July 1995
Master Equation Analysis of Thermal Activation Reactions:  Energy-Transfer Constraints on Falloff Behavior in the Decomposition of Reactive Intermediates with Low Thresholds January 1996
Weak collision effects in the reaction ethyl radical .dblarw. ethene + hydrogen January 1993
LAPACK Users' Guide January 1999
Communication: Thermal unimolecular decomposition of syn-CH 3 CHOO: A kinetic study October 2016
Stabilization of the Simplest Criegee Intermediate from the Reaction between Ozone and Ethylene: A High-Level Quantum Chemical and Kinetic Analysis of Ozonolysis May 2015
A model spin-vibronic Hamiltonian for twofold degenerate electron systems: A variational ab initio study of X̃ 2E CH3O• January 2005
The role of the cubic and quartic Jahn–Teller coupling in the X˜2E ground electronic state of the methoxy radical CH3O March 2005
The molecular structure, spin–vibronic energy levels, and thermochemistry of CH3O January 2006
Low-lying vibronic level structure of the ground state of the methoxy radical: Slow electron velocity-map imaging (SEVI) spectra and Köppel-Domcke-Cederbaum (KDC) vibronic Hamiltonian calculations June 2017
Active Thermochemical Tables: The Partition Function of Hydroxymethyl (CH 2 OH) Revisited April 2019
Collisional deactivation of vibrationally highly excited polyatomic molecules. III. Direct observations for substituted cycloheptatrienes June 1983

Similar Records

Probing the Exit Channel of the OH + CH 3 OH → H 2 O + CH 3 O Reaction by Photodetachment of CH 3 O – (H 2 O)
Journal Article · 2021 · Journal of Physical Chemistry Letters · OSTI ID:1978091
+2 more
Synthesis, crystal structure and thermal decomposition of [La{sub 2}(CH{sub 3}CH{sub 2}COO){sub 6}.(H{sub 2}O){sub 3}].3.5H{sub 2}O precursor for high-k La{sub 2}O{sub 3} thin films deposition
Journal Article · 2010 · Materials Research Bulletin · OSTI ID:22207378
+3 more
Pressure and temperature dependence of the reaction CH/sub 3/ + O/sub 2/ + M. -->. CH/sub 3/O/sub 2/ + M over the range 334 less than or equal to T/K less than or equal to 582
Journal Article · 1987 · J. Phys. Chem.; (United States) · OSTI ID:5940985

Related Subjects

Chemistry
Physics