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RRKM calculations reaction pathways

In addition to experiments, a range of theoretical techniques are available to calculate thermochemical information and reaction rates for homogeneous gas-phase reactions. These techniques include ab initio electronic structure calculations and semi-empirical approximations, transition state theory, RRKM theory, quantum mechanical reactive scattering, and the classical trajectory approach. Although still computationally intensive, such techniques have proved themselves useful in calculating gas-phase reaction energies, pathways, and rates. Some of the same approaches have been applied to surface kinetics and thermochemistry but with necessarily much less rigor. [Pg.476]


See other pages where RRKM calculations reaction pathways is mentioned: [Pg.28]    [Pg.70]    [Pg.385]    [Pg.221]    [Pg.2289]    [Pg.46]    [Pg.136]    [Pg.185]    [Pg.187]    [Pg.202]    [Pg.637]    [Pg.113]   
See also in sourсe #XX -- [ Pg.514 ]




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