scholarly journals Quantum Rate Coefficients and Kinetic Isotope Effect for the Reaction Cl + CH4 → HCl + CH3 from Ring Polymer Molecular Dynamics

2014 ◽  
Vol 118 (11) ◽  
pp. 1989-1996 ◽  
Author(s):  
Yongle Li ◽  
Yury V. Suleimanov ◽  
William H. Green ◽  
Hua Guo
Keyword(s):  
Molecular Dynamics ◽  
Isotope Effect ◽  
Kinetic Isotope Effect ◽  
Rate Coefficients ◽  
Kinetic Isotope ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

scholarly journals Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 → CH3 + H2O

2013 ◽  
Vol 138 (22) ◽  
pp. 221103 ◽  
Author(s):  
Joshua W. Allen ◽  
William H. Green ◽  
Yongle Li ◽  
Hua Guo ◽  
Yury V. Suleimanov
Keyword(s):  
Molecular Dynamics ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Rate Coefficients ◽  
Kinetic Isotope ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

scholarly journals Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics

2013 ◽  
Vol 138 (9) ◽  
pp. 094307 ◽  
Author(s):  
Yongle Li ◽  
Yury V. Suleimanov ◽  
Jun Li ◽  
William H. Green ◽  
Hua Guo
Keyword(s):  
Molecular Dynamics ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Rate Coefficients ◽  
Kinetic Isotope ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

scholarly journals Rate Coefficients and Kinetic Isotope Effects of the Cl + XCl  XCl + Cl (X=H, D, Mu) Reactions from Ring Polymer Molecular Dynamics

2020 ◽  
Author(s):  
junhua fang ◽  
Wenbin Fan ◽  
Hui Yang ◽  
Jianing Song ◽  
Yongle Li
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Energy Surface ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Rate Coefficients ◽  
Theoretical Methods ◽  
Kinetic Isotope ◽  
Ring Polymer ◽  
Experimental Values

<p>The ring-polymer molecular dynamics (RPMD) was used to calculate the thermal rate coefficients and kinetic isotope effects of the heavy-light-heavy abstract reaction Cl + XCl ® XCl + Cl (X=H, D, Mu). For the Cl + HCl reaction, the excellent agreement between the RPMD and experimental values provides a strong proof for the accuracy of the RPMD theory. And the RPMD results also consistent with results from other theoretical methods including improved-canonical-variational-theory and quantum dynamics. The most novel finding is there is a double peak in Cl + MuCl reaction near the transition state, leaving a free energy well. It comes from the mode softening of the reaction system at the peak of the potential energy surface. Such an explicit free energy well suggests strongly there is an observable resonance. And for the Cl + DCl reaction, the RPMD rate coefficient again gives very accurate results comparing with experimental values. The only exception is at the temperature of 312.5 K, at this temperature, results from RPMD and all other theoretical methods are close to each other but slightly lower than the experimental value, which indicates experimental or potential energy surface deficiency.</p><div><br></div>

scholarly journals Rate Coefficients and Kinetic Isotope Effects of the XCl + Cl (X=H, D, Mu) Reactions from Ring Polymer Molecular Dynamics

2020 ◽  
Author(s):  
junhua fang ◽  
Wenbin Fan ◽  
Hui Yang ◽  
Jianing Song ◽  
Yongle Li
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Energy Surface ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Rate Coefficients ◽  
Theoretical Methods ◽  
Kinetic Isotope ◽  
Ring Polymer ◽  
Experimental Values

<p>The ring-polymer molecular dynamics (RPMD) was used to calculate the thermal rate coefficients and kinetic isotope effects of the heavy-light-heavy abstract reaction Cl + XCl ® XCl + Cl (X=H, D, Mu). For the Cl + HCl reaction, the excellent agreement between the RPMD and experimental values provides a strong proof for the accuracy of the RPMD theory. And the RPMD results also consistent with results from other theoretical methods including improved-canonical-variational-theory and quantum dynamics. The most novel finding is there is a double peak in Cl + MuCl reaction near the transition state, leaving a free energy well. It comes from the mode softening of the reaction system at the peak of the potential energy surface. Such an explicit free energy well suggests strongly there is an observable resonance. And for the Cl + DCl reaction, the RPMD rate coefficient again gives very accurate results comparing with experimental values. The only exception is at the temperature of 312.5 K, at this temperature, results from RPMD and all other theoretical methods are close to each other but slightly lower than the experimental value, which indicates experimental or potential energy surface deficiency.</p><div><br></div>

An accurate potential energy surface and ring polymer molecular dynamics study of the Cl + CH4 → HCl + CH3 reaction

2020 ◽  
Vol 22 (1) ◽  
pp. 344-353 ◽  
Author(s):  
Yang Liu ◽  
Jun Li
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Entrance Channel ◽  
Rate Coefficients ◽  
Spin Orbit ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

Thermal rate coefficients for the Cl + CH4/CD4 reactions were studied on a new full-dimensional accurate potential energy surface with the spin–orbit corrections considered in the entrance channel.

scholarly journals Correction to “Rate Coefficients of the HCl + OH → Cl + H2O Reaction from Ring Polymer Molecular Dynamics”

2017 ◽  
Vol 121 (26) ◽  
pp. 5067-5067 ◽  
Author(s):  
Junxiang Zuo ◽  
Yongle Li ◽  
Hua Guo ◽  
Daiqian Xie
Keyword(s):  
Molecular Dynamics ◽  
Rate Coefficients ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics
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