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Vibrational mode and collision energy effects on reaction Jianbo Liu, Brian Van Devener, and Scott L. Andersona)

Summary: Vibrational mode and collision energy effects on reaction
of H2COż
with C2D4
Jianbo Liu, Brian Van Devener, and Scott L. Andersona)
Department of Chemistry, University of Utah, Salt Lake City, Utah 84112
Received 16 August 2004; accepted 1 October 2004
We report the effects of collision energy (Ecol) and five different H2CO vibrational modes on the
reaction of H2CO with C2D4 over the center-of-mass Ecol range from 0.1 to 2.1 eV. Properties of
various complexes and transition states were also examined computationally. Seven product
channels are observed. Charge transfer CT has the largest cross section over the entire energy
range, substantially exceeding the hard sphere cross section at high energies. Competing with CT
are six channels involving transfer of one or more hydrogen atoms or protons and one involving
formation of propanal, followed by hydrogen elimination. Despite the existence of multiple deep
wells on the potential surface, all reactions go by direct mechanisms, except at the lowest collision
energies, where short-lived complexes appear to be important. Statistical complex decay appears
adequate to account for the product branching at low collision energies, however, even at the lowest
energies, the vibrational effects are counter to statistical expectations. The pattern of Ecol and
vibrational mode effects provide insight into factors that control reaction and interchannel
competition. © 2004 American Institute of Physics. DOI: 10.1063/1.1822921


Source: Anderson, Scott L. - Department of Chemistry, University of Utah


Collections: Energy Storage, Conversion and Utilization; Materials Science; Chemistry