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Liu, Yang, Li, Jun (2020) An accurate potential energy surface and ring polymer molecular dynamics study of the Cl + CH4 → HCl + CH3 reaction. Physical Chemistry Chemical Physics, 22 (1). 344-353 doi:10.1039/c9cp05693a

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Reference TypeJournal (article/letter/editorial)
TitleAn accurate potential energy surface and ring polymer molecular dynamics study of the Cl + CH4 → HCl + CH3 reaction
JournalPhysical Chemistry Chemical Physics
AuthorsLiu, YangAuthor
Li, JunAuthor
Year2020Volume22
Issue1
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/c9cp05693aSearch in ResearchGate
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Mindat Ref. ID4038891Long-form Identifiermindat:1:5:4038891:7
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Full ReferenceLiu, Yang, Li, Jun (2020) An accurate potential energy surface and ring polymer molecular dynamics study of the Cl + CH4 → HCl + CH3 reaction. Physical Chemistry Chemical Physics, 22 (1). 344-353 doi:10.1039/c9cp05693a
Plain TextLiu, Yang, Li, Jun (2020) An accurate potential energy surface and ring polymer molecular dynamics study of the Cl + CH4 → HCl + CH3 reaction. Physical Chemistry Chemical Physics, 22 (1). 344-353 doi:10.1039/c9cp05693a
In(2020) Physical Chemistry Chemical Physics Vol. 22 (1) Royal Society of Chemistry (RSC)

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Liu, Yang, Song, Hongwei, Li, Jun (2020) Kinetic study of the OH + HO2 → H2O + O2 reaction using ring polymer molecular dynamics and quantum dynamics. Physical Chemistry Chemical Physics, 22 (41) 23657-23664 doi:10.1039/d0cp04120c
Bai, Mengna, Lu, Dandan, Li, Yongle, Li, Jun (2016) Ring-polymer molecular dynamical calculations for the F + HCl → HF + Cl reaction on the ground 12A′ potential energy surface. Physical Chemistry Chemical Physics, 18 (47). 32031-32041 doi:10.1039/c6cp03306g
Meng, Qingyong, Chen, Jun, Zhang, Dong H. (2015) Communication: Rate coefficients of the H + CH4 → H2 + CH3 reaction from ring polymer molecular dynamics on a highly accurate potential energy surface. The Journal of Chemical Physics, 143 (10). 101102pp. doi:10.1063/1.4930860
Li, Jia, Liu, Yang, Guo, Hua, Li, Jun (2022) An accurate full-dimensional H4O potential energy surface and dynamics of an exchange reaction. Physical Chemistry Chemical Physics, 24 (44) 27548-27557 doi:10.1039/d2cp04521d
Liu, Na, Yang, Minghui (2015) An eight-dimensional quantum dynamics study of the Cl + CH4→ HCl + CH3 reaction. The Journal of Chemical Physics, 143 (13). 134305pp. doi:10.1063/1.4931833
Yang, Mao-you, Yang, Chuan-Lu, Chen, Jian-zhong, Zhang, Qing-gang (2008) Modified potential energy surface and time-dependent wave packet dynamics study for Cl+CH4→HCl+CH3 reaction. Chemical Physics, 354. 180-185 doi:10.1016/j.chemphys.2008.10.009
Li, Jun, Guo, Hua (2015) Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 → H2O + CH3 reaction. The Journal of Chemical Physics, 143 (22). 221103pp. doi:10.1063/1.4937570
Rangel, Cipriano, Navarrete, Marta, Corchado, Jose C., Espinosa-García, Joaquín (2006) Potential energy surface, kinetics, and dynamics study of the Cl+CH4→HCl+CH3 reaction. The Journal of Chemical Physics, 124 (12). 124306pp. doi:10.1063/1.2179067
Banks, Simon T., Clary, David C. (2007) Reduced dimensionality quantum dynamics of Cl + CH4? HCl + CH3 on an ab initio potential. Physical Chemistry Chemical Physics, 9 (8). 933pp. doi:10.1039/b615460c
Li, Yongle, Suleimanov, Yury V., Green, William H., Guo, Hua (2014) Quantum Rate Coefficients and Kinetic Isotope Effect for the Reaction Cl + CH4 → HCl + CH3 from Ring Polymer Molecular Dynamics. The Journal of Physical Chemistry A, 118 (11). 1989-1996 doi:10.1021/jp501043z
Czakó, Gábor, Bowman, Joel M. (2012) Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl(2P, 2P3/2) + CH4 → HCl + CH3 and H + CH3Cl reactions. The Journal of Chemical Physics, 136 (4). 44307pp. doi:10.1063/1.3679014
 
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