Direct dynamics trajectory study of the reaction of formaldehyde cation with D 2: Vibrational and zero-point energy effects on quasiclassical trajectories

Jianbo Liu, Kihyung Song, William L. Hase, Scott L. Anderson

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

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 H 2CO +1" vibrational effects on this reaction. Effects of five different H 2CO + 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 H 2CO + vibration inhibits reaction. On the other hand, the trajectories do not reproduce the anomalously strong effect of v 2 + (the CO stretch). The origin of the discrepancy and approaches for minimizing such problems in quasiclassical trajectories are discussed.

Original languageEnglish
Pages (from-to)11376-11384
Number of pages9
JournalJournal of Physical Chemistry A
Volume109
Issue number50
DOIs
StatePublished - Dec 22 2005

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