scholarly journals Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory

2016 ◽  
Vol 138 (8) ◽  
pp. 2690-2704 ◽  
Author(s):  
Junwei Lucas Bao ◽  
Jingjing Zheng ◽  
Donald G. Truhlar
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
Chemical Activation ◽  
State Theory ◽  
Radical Reactions ◽  
Variational Transition State Theory ◽  
Activation Theory ◽  
Hydrogen Radical ◽  
Kinetics Of ◽  
Specific Quantum

scholarly journals Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation

2016 ◽  
Vol 18 (25) ◽  
pp. 16659-16670 ◽  
Author(s):  
Junwei Lucas Bao ◽  
Xin Zhang ◽  
Donald G. Truhlar
Keyword(s):  
Experimental Data ◽  
Transition State ◽  
Rate Constants ◽  
Transition State Theory ◽  
State Theory ◽  
Variational Transition State Theory ◽  
Temperature Range ◽  
Multidimensional Tunneling ◽  
Specific Quantum ◽  
Wide Pressure

We show that rate constants for dissociation of fluoroform computed by VTST/SS-QRRK agree excellently with definitive experimental data over a wide pressure and temperature range.

scholarly journals Barrierless association of CF2and dissociation of C2F4by variational transition-state theory and system-specific quantum Rice–Ramsperger–Kassel theory

2016 ◽  
Vol 113 (48) ◽  
pp. 13606-13611 ◽  
Author(s):  
Junwei Lucas Bao ◽  
Xin Zhang ◽  
Donald G. Truhlar
Keyword(s):  
Transition State ◽  
Rate Constants ◽  
Transition State Theory ◽  
Dissociation Rate ◽  
State Theory ◽  
Variational Transition State Theory ◽  
Exchange Correlation ◽  
Direct Dynamics ◽  
Specific Quantum ◽  
Variational Transition State

Bond dissociation is a fundamental chemical reaction, and the first principles modeling of the kinetics of dissociation reactions with a monotonically increasing potential energy along the dissociation coordinate presents a challenge not only for modern electronic structure methods but also for kinetics theory. In this work, we use multifaceted variable-reaction-coordinate variational transition-state theory (VRC-VTST) to compute the high-pressure limit dissociation rate constant of tetrafluoroethylene (C2F4), in which the potential energies are computed by direct dynamics with the M08-HX exchange correlation functional. To treat the pressure dependence of the unimolecular rate constants, we use the recently developed system-specific quantum Rice–Ramsperger–Kassel theory. The calculations are carried out by direct dynamics using an exchange correlation functional validated against calculations that go beyond coupled-cluster theory with single, double, and triple excitations. Our computed dissociation rate constants agree well with the recent experimental measurements.

scholarly journals Silane-initiated nucleation in chemically active plasmas: validation of density functionals, mechanisms, and pressure-dependent variational transition state calculations

2016 ◽  
Vol 18 (15) ◽  
pp. 10097-10108 ◽  
Author(s):  
Junwei Lucas Bao ◽  
Donald G. Truhlar
Keyword(s):  
Transition State ◽  
Rate Constants ◽  
Transition State Theory ◽  
State Theory ◽  
Density Functionals ◽  
Variational Transition State Theory ◽  
Dependent Rate ◽  
Nanodusty Plasmas ◽  
Specific Quantum ◽  
Variational Transition State

Pressure-dependent rate constants for nucleation in nanodusty plasmas are calculated by variational transition state theory with system-specific quantum RRK theory.

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