Reaction-Path Dynamics and Theoretical Rate Constants for the CH3F + Cl → HCl + CH2F Reaction by Direct Dynamics Method

1997 ◽  
Vol 119 (38) ◽  
pp. 9033-9038 ◽  
Author(s):  
Efrat Rosenman ◽  
Michael L. McKee
Keyword(s):  
Rate Constants ◽  
Reaction Path ◽  
Direct Dynamics ◽  
Dynamics Method ◽  
Direct Dynamics Method

Direct dynamics study of the reaction path and rate constants of NH2+C2H6→ NH3+C2H5

1999 ◽  
Vol 302 (3-4) ◽  
pp. 281-287 ◽  
Author(s):  
Yong-Xue Yu ◽  
Shen-Min Li ◽  
Zhen-Feng Xu ◽  
Ze-Sheng Li ◽  
Chia-Chung Sun
Keyword(s):  
Rate Constants ◽  
Reaction Path ◽  
Direct Dynamics

Dual-level direct dynamics study on the hydrogen abstraction reaction of fluorine atom with 1,1-difluoro-1-chloroethane

2011 ◽  
Vol 89 (11) ◽  
pp. 1396-1402 ◽  
Author(s):  
Li Wang ◽  
Song Liu ◽  
Hongqing He ◽  
Jinglai Zhang
Keyword(s):  
Reaction Path ◽  
Hydrogen Abstraction ◽  
Single Point ◽  
Minimum Energy ◽  
State Theory ◽  
Stationary Points ◽  
Kinetic Properties ◽  
Direct Dynamics ◽  
Wide Range ◽  
Major Reaction

The kinetic properties of the reaction of F atoms with CH2H′CF2Cl are investigated by a dual-level direct dynamics method. Optimized geometries and frequencies of all the stationary points and extra points along the minimum-energy path (MEP) are obtained at the MPW1K/6–311+G(d,p) level of theory. Two complexes with energy less than that of the reactants are located in the two reactant paths, respectively. The energy profiles of two reactions are refined with the interpolated single-point energies (ISPE) method at the G3(MP2)/MPW1K level. The rate constants are evaluated using the canonical variational transition state theory (CVT) with a small-curvature tunneling correction (SCT) over a wide range of temperature 200–2000 K. Agreement between the calculated CVT/SCT rate constant and the experimental value is good at 295 K. Our calculations show that the reaction path CH2H′CF2Cl + F → CH2CF2Cl + H′F (Ra) is the major reaction path below 400 K. Moreover, the contribution of CH2H′CF2Cl + F → CHH′CF2Cl + HF (Rb) to the whole reaction increases with the temperature increasing and exceeds path Ra to be the major reaction path.

Sign in / Sign up

Export Citation Format

Share Document