Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
90 (1989), S. 6391-6394
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The geometry and vibrational frequencies at the transition state for the abstraction of hydrogen atom from CH4 by O2 have been determined by ab initio quantum mechanical techniques. Configuration interaction including all single and double excitations (a total of 164 377 configurations in C1 symmetry) was used in conjunction with a double zeta plus polarization basis set. The molecular structures and vibrational frequencies for the reactants and products are also given so that reaction rate constants may be obtained for the forward and reverse reactions. The ab initio activation energy agrees quite well with previous rough estimates based on kinetic modeling and by analogy with related reactions.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.456304
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