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Direct Dynamics Trajectory Study of the Reaction of Formaldehyde Cation with D2: Vibrational and Zero-Point Energy Effects on Quasiclassical Trajectories
 

Summary: Direct Dynamics Trajectory Study of the Reaction of Formaldehyde Cation with D2:
Vibrational and Zero-Point Energy Effects on Quasiclassical Trajectories
Jianbo Liu
Department of Chemistry, UniVersity of Utah, 315 S 1400 E, Salt Lake City, Utah 84112
Kihyung Song
Department of Chemistry, Korea National UniVersity of Education, Chongwon, Chungbuk 363791, Korea
William L. Hase
Department of Chemistry and Biochemistry, Texas Tech UniVersity, Lubbock, Texas 79409
Scott L. Anderson*
Department of Chemistry, UniVersity of Utah, 315 S 1400 E, Salt Lake City, Utah 84112
ReceiVed: May 18, 2005; In Final Form: August 9, 2005
Quasiclassical, direct dynamics trajectories have been used to study the reaction of formaldehyde cation with
molecular hydrogen, simulating the conditions in an experimental study of H2CO+
vibrational effects on this
reaction. Effects of five different H2CO+ modes were probed, and we also examined different approaches to
treating zero-point energy in quasiclassical trajectories. The calculated absolute cross-sections are in excellent
agreement with experiments, and the results provide insight into the reaction mechanism, product scattering
behavior, and energy disposal, and how they vary with impact parameter and reactant state. The reaction is
sharply orientation-dependent, even at high collision energies, and both trajectories and experiment find that
H2CO+ vibration inhibits reaction. On the other hand, the trajectories do not reproduce the anomalously

  

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

 

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