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Title: Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction

Abstract

The mode specific reactivity of the F + CHD3 → HF + CD3 reaction is investigated using an eightdimensional quantum dynamical model on a recently developed ab initio based full-dimensional potential energy surface. Here, our results indicate prominent resonance structures at low collision energies and absence of an energy threshold in reaction probabilities. It was also found that excitation of the C–D stretching or CD3 umbrella mode has a relatively small impact on reactivity. On the other hand, the excitation of the C–H vibration (v1) in CHD3 is shown to significantly increase the reactivity, which, like several recent quasi-classical trajectory studies, is at odds with the available experimental data. Possible sources of the disagreement are discussed.

Authors:
ORCiD logo [1];  [2];  [2]; ORCiD logo [3];  [4];  [5]
  1. Chinese Academy of Sciences (CAS), Wuhan (China). Key Lab. of Magnetic Resonance in Biological Systems, State Key Lab. of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Wuhan Inst. of Physics and Mathematics
  2. Chinese Academy of Sciences (CAS), Wuhan (China). Key Lab. of Magnetic Resonance in Biological Systems, State Key Lab. of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Wuhan Inst. of Physics and Mathematics
  3. Univ. Nacional de Quilmes, Bernal (Argentina). National Scientific and Technical Research Council (CONICET), Dept. de Ciencia y Tecnologia
  4. Univ. Bielefeld, Bielefeld (Germany). Theoretische Chemie
  5. Univ. of New Mexico, Albuquerque, NM (United States). Dept. of Chemistry and Chemical Biology
Publication Date:
Research Org.:
Univ. of New Mexico, Albuquerque, NM (United States)
Sponsoring Org.:
USDOE; National Natural Science Foundation of China (NNSFC)
OSTI Identifier:
1471067
Alternate Identifier(s):
OSTI ID: 1250390
Grant/Contract Number:  
FG02-05ER15694
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 17; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Qi, Ji, Song, Hongwei, Yang, Minghui, Palma, Juliana, Manthe, Uwe, and Guo, Hua. Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction. United States: N. p., 2016. Web. doi:10.1063/1.4948547.
Qi, Ji, Song, Hongwei, Yang, Minghui, Palma, Juliana, Manthe, Uwe, & Guo, Hua. Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction. United States. doi:10.1063/1.4948547.
Qi, Ji, Song, Hongwei, Yang, Minghui, Palma, Juliana, Manthe, Uwe, and Guo, Hua. Sat . "Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction". United States. doi:10.1063/1.4948547. https://www.osti.gov/servlets/purl/1471067.
@article{osti_1471067,
title = {Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction},
author = {Qi, Ji and Song, Hongwei and Yang, Minghui and Palma, Juliana and Manthe, Uwe and Guo, Hua},
abstractNote = {The mode specific reactivity of the F + CHD3 → HF + CD3 reaction is investigated using an eightdimensional quantum dynamical model on a recently developed ab initio based full-dimensional potential energy surface. Here, our results indicate prominent resonance structures at low collision energies and absence of an energy threshold in reaction probabilities. It was also found that excitation of the C–D stretching or CD3 umbrella mode has a relatively small impact on reactivity. On the other hand, the excitation of the C–H vibration (v1) in CHD3 is shown to significantly increase the reactivity, which, like several recent quasi-classical trajectory studies, is at odds with the available experimental data. Possible sources of the disagreement are discussed.},
doi = {10.1063/1.4948547},
journal = {Journal of Chemical Physics},
number = 17,
volume = 144,
place = {United States},
year = {2016},
month = {5}
}

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Cited by: 14 works
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    Works referencing / citing this record:

    Imaging pair-correlated reaction cross sections in F + CH 3 D( ν b = 0, 1) → CH 2 D( ν 4 = 1) + HF( ν )
    journal, January 2019

    • Yang, Chung-Hsin; Hu, Li-Li; Liu, Kopin
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 26
    • DOI: 10.1039/c8cp03443e

    Imaging pair-correlated reaction cross sections in F + CH 3 D( ν b = 0, 1) → CH 2 D( ν 4 = 1) + HF( ν )
    journal, January 2019

    • Yang, Chung-Hsin; Hu, Li-Li; Liu, Kopin
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 26
    • DOI: 10.1039/c8cp03443e