A phase‐space theory and Monte Carlo sampling method for studying nonadiabatic unimolecular reactions

1992 ◽  
Vol 96 (3) ◽  
pp. 1911-1918 ◽  
Author(s):  
Alison J. Marks ◽  
Donald L. Thompson
Keyword(s):  
Monte Carlo ◽  
Phase Space ◽  
Sampling Method ◽  
Monte Carlo Sampling ◽  
Space Theory ◽  
Unimolecular Reactions ◽  
Phase Space Theory

Unimolecular reactions, rates and quantum state distribution of products

1990 ◽  
Vol 332 (1625) ◽  
pp. 283-296 ◽  
Keyword(s):  
Experimental Data ◽  
Phase Space ◽  
Transition State ◽  
Quantum State ◽  
Space Theory ◽  
State Distribution ◽  
Unimolecular Reactions ◽  
Rrkm Theory ◽  
Vibrational Excitations ◽  
Phase Space Theory

Microcanonical rates and products rovibrational quantum state distributions of several unimolecular dissociations, and canonical rates of some bimolecular associations, are discussed from the viewpoint of variational Rice-Ramsperger-Kassel-Marcus (RRKM) theory. The results are compared with the experimental data and with the very useful benchmark theory, phase space theory. A two-transition-state description is discussed for the threshold regions for the products vibrational excitations.

Validity of Phase Space Theory for Atom−Diatom Insertion Reactions†

2006 ◽  
Vol 110 (4) ◽  
pp. 1552-1560 ◽  
Author(s):  
P. Larrégaray ◽  
L. Bonnet ◽  
J.-C. Rayez
Keyword(s):  
Phase Space ◽  
Space Theory ◽  
Insertion Reactions ◽  
Phase Space Theory
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