Calculating rate constants with updated Hessians using variational transition state theory with multidimensional tunneling

2007 ◽  
Vol 28 (11) ◽  
pp. 1809-1816 ◽  
Author(s):  
Yao-Yuan Chuang
Keyword(s):  
Transition State ◽  
Rate Constants ◽  
Transition State Theory ◽  
State Theory ◽  
Variational Transition State Theory ◽  
Multidimensional Tunneling ◽  
Variational Transition State

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.

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