Ab Initio Rate Constants for Unimolecular Reactions:  Eliminations of HX from CH3CH2X and DX from CD3CD2X (X = Cl, Br)

2002 ◽  
Vol 106 (35) ◽  
pp. 8191-8200 ◽  
Author(s):  
M. P. McGrath ◽  
F. S. Rowland
Keyword(s):  
Ab Initio ◽  
Rate Constants ◽  
Unimolecular Reactions

scholarly journals Ab Initio Calculation of Rate Constants for Molecule-Surface Reactions with Chemical Accuracy

2016 ◽  
Vol 128 (17) ◽  
pp. 5321-5323 ◽  
Author(s):  
GiovanniMaria Piccini ◽  
Maristella Alessio ◽  
Joachim Sauer
Keyword(s):  
Ab Initio ◽  
Rate Constants ◽  
Ab Initio Calculation ◽  
Surface Reactions ◽  
Molecule Surface

The addition of methanol to Criegee intermediates

2019 ◽  
Vol 21 (32) ◽  
pp. 17760-17771 ◽  
Author(s):  
Gustavo J. R. Aroeira ◽  
Adam S. Abbott ◽  
Sarah N. Elliott ◽  
Justin M. Turney ◽  
Henry F. Schaefer
Keyword(s):  
Ab Initio ◽  
Rate Constants ◽  
Experimental Results ◽  
Kinetic Rate ◽  
Criegee Intermediates ◽  
Kinetic Rate Constants ◽  
High Level

High level ab initio methods are employed to study the addition of methanol to the simplest Criegee intermediates and its methylated analogue. Kinetic rate constants over a range of temperatures are computed and compared to experimental results.

Unimolecular reactions of the enolic tautomer of ionized acetic acid in the gas phase: an ab initio and RRKM study

1988 ◽  
Vol 92 (12) ◽  
pp. 3336-3341 ◽  
Author(s):  
Rosa Caballol ◽  
Josep M. Poblet ◽  
Jose Pedro Sarasa ◽  
Santiago Olivella ◽  
Albert Sole
Keyword(s):  
Acetic Acid ◽  
Ab Initio ◽  
Gas Phase ◽  
Unimolecular Reactions
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