Communication: Experimental and theoretical investigations of the effects of the reactant bending excitations in the F+CHD3 reaction

G. Czakó, Quan Shuai, Kopin Liu, Joel M. Bowman

Research output: Contribution to journalArticle

40 Citations (Scopus)

Abstract

The effects of the reactant bending excitations in the F+CHD3 reaction are investigated by crossed molecular beam experiments and quasiclassical trajectory (QCT) calculations using a high-quality ab initio potential energy surface. The collision energy (Ec) dependence of the cross sections of the F+CHD3 (vb =0,1) reactions for the correlated product pairs HF (v′) + CD3 (v2 =0,1) and DF (v′) + CHD2 (v4 =0,1) is obtained. Both experiment and theory show that the bending excitation activates the reaction at low Ec and begins to inactivate at higher Ec. The experimental F+CHD3 (vb =1) excitation functions display surprising peak features, especially for the HF (v′ =3) + CD3 (v2 =0,1) channels, indicating reactive resonances (quantum effects), which cannot be captured by quasiclassical calculations. The reactant state-specific QCT calculations predict that the v5 (e) bending mode excitation is the most efficient to drive the reaction and the v6 (e) and v5 (e) modes enhance the DF and HF channels, respectively.

Original languageEnglish
Article number131101
JournalThe Journal of Chemical Physics
Volume133
Issue number13
DOIs
Publication statusPublished - Oct 7 2010

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communication
deuterium fluorides
Communication
Trajectories
excitation
Potential energy surfaces
Molecular beams
trajectories
Experiments
molecular beams
potential energy
collisions
cross sections
products
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Communication : Experimental and theoretical investigations of the effects of the reactant bending excitations in the F+CHD3 reaction. / Czakó, G.; Shuai, Quan; Liu, Kopin; Bowman, Joel M.

In: The Journal of Chemical Physics, Vol. 133, No. 13, 131101, 07.10.2010.

Research output: Contribution to journalArticle

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