Ab Initio/Transition-State Theory Study of the Reactions of Ċ5H9 Species of Relevance to 1,3-Pentadiene, Part I: Potential Energy Surfaces, Thermochemistry, and High-Pressure Limiting Rate Constants

2019 ◽  
Vol 123 (42) ◽  
pp. 9019-9052 ◽  
Author(s):  
Yanjin Sun ◽  
Chong-Wen Zhou ◽  
Kieran P. Somers ◽  
Henry J. Curran
Keyword(s):  
High Pressure ◽  
Potential Energy ◽  
Transition State ◽  
Ab Initio ◽  
Rate Constants ◽  
Potential Energy Surfaces ◽  
Transition State Theory ◽  
State Theory ◽  
Energy Surfaces

Dynamics of X+CH4 (X=H,O,Cl) reactions: How reliable is transition state theory for fine-tuning potential energy surfaces?

2006 ◽  
Vol 125 (6) ◽  
pp. 064312 ◽  
Author(s):  
A. J. C. Varandas ◽  
P. J. S. B. Caridade ◽  
J. Z. H. Zhang ◽  
Q. Cui ◽  
K. L. Han
Keyword(s):  
Potential Energy ◽  
Transition State ◽  
Potential Energy Surfaces ◽  
Transition State Theory ◽  
State Theory ◽  
Fine Tuning ◽  
Energy Surfaces
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