First principles quantum dynamics study reveals subtle resonance in polyatomic reaction

The case of F + CH4 → HF + CH3

Tianshu Chu, Xin Zhang, Liping Ju, Li Yao, Ke Li Han, Mingliang Wang, John Zhang

Research output: Contribution to journalArticle

Abstract

First principles quantum dynamics calculation has been carried out to investigate a recently observed resonance feature in the F + CH4 reaction by molecular beam experiment [W.C. Shiu, J.J. Lin, K.P. Liu, Phys. Rev. Lett., 92 (2004) 103201]. The generalized semi-rigid vibrating rotor target (GSVRT) method is employed to perform the quantum dynamics calculation on new ab initio potential energy surfaces (PES) constructed from the extensive high level ab initio calculations. A resonance near the reaction threshold energy is observed in both the calculated microscopic reaction probabilities and integral cross-sections on the ZYH2 PES. The calculated resonance on the ZYH2 PES is in good agreement with the experimental observation. This resonance feature is highly quantum mechanical and sensitive to the accuracy of ab initio energies.

Original languageEnglish (US)
Pages (from-to)243-246
Number of pages4
JournalChemical Physics Letters
Volume424
Issue number4-6
DOIs
StatePublished - Jun 24 2006

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Potential energy surfaces
potential energy
rigid rotors
Molecular beams
molecular beams
Rotors
thresholds
energy
cross sections
Experiments

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces
  • Condensed Matter Physics

Cite this

First principles quantum dynamics study reveals subtle resonance in polyatomic reaction : The case of F + CH4 → HF + CH3. / Chu, Tianshu; Zhang, Xin; Ju, Liping; Yao, Li; Han, Ke Li; Wang, Mingliang; Zhang, John.

In: Chemical Physics Letters, Vol. 424, No. 4-6, 24.06.2006, p. 243-246.

Research output: Contribution to journalArticle

Chu, Tianshu ; Zhang, Xin ; Ju, Liping ; Yao, Li ; Han, Ke Li ; Wang, Mingliang ; Zhang, John. / First principles quantum dynamics study reveals subtle resonance in polyatomic reaction : The case of F + CH4 → HF + CH3. In: Chemical Physics Letters. 2006 ; Vol. 424, No. 4-6. pp. 243-246.
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