Ab initio study of the reactions between methane and OH, H, and sup 3 O

Journal Article · Thu Sep 20 00:00:00 EDT 1990 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100382a030· OSTI ID:6328492

Gonzalez, C; McDouall, J J.W.; Schlegel, H B ^[1]

---

1. Wayne State Univ., Detroit, MI (USA)

The primary processes in methane combustion include hydrogen abstraction by radicals to form CH{sub 3}. Ab initio molecular orbital calculations have been used to study three important reactions contributing to the formation of the methyl radical: CH{sub 4} + X {yields} CH{sub 3} + HX, where X = OH, H, and {sup 3}O. Optimized geometries and harmonic vibrational frequencies have been calculated for all reactants, transition states, and products at the HF/6-31G** and UMP2/6-31G** levels. Barriers and heats of reaction have been estimated by fourth-order Moeller-Plesset perturbation theory with spin projection (PMP4(SDTQ)) using the 6-311G** basis set.

• OSTI ID: 6328492
• Journal Information: Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 94:19; ISSN JPCHA; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

03 NATURAL GAS
034000 -- Natural Gas-- Combustion
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400800* -- Combustion
Pyrolysis
& High-Temperature Chemistry
ALKANES
ALKYL RADICALS
CHEMICAL REACTIONS
COMBUSTION
ENERGY LEVELS
EXCITED STATES
GEOMETRY
HYDROCARBONS
HYDROXYL RADICALS
MATHEMATICS
METHANE
METHYL RADICALS
MOLECULAR ORBITAL METHOD
ORGANIC COMPOUNDS
OXIDATION
PERTURBATION THEORY
RADICALS
THERMOCHEMICAL PROCESSES
VIBRATIONAL STATES