A new mechanism for the enhancement of activated bimolecular reactions by rotational excitation

2000 ◽  
Vol 112 (20) ◽  
pp. 8813-8818 ◽  
Author(s):  
Adolf Miklavc ◽  
Marko Perdih ◽  
Ian W. M. Smith
Keyword(s):  
Rotational Excitation ◽  
Bimolecular Reactions

Bimolecular Reactions, Transition-State Theory

2018 ◽  
Author(s):  
Niels Engholm Henriksen ◽  
Flemming Yssing Hansen
Keyword(s):  
Transition State ◽  
Saddle Point ◽  
Transition State Theory ◽  
Classical Mechanics ◽  
Small Degree ◽  
State Theory ◽  
Reaction Coordinate ◽  
Partition Functions ◽  
Bimolecular Reactions ◽  
Activated Complex

This chapter discusses an approximate approach—transition-state theory—to the calculation of rate constants for bimolecular reactions. A reaction coordinate is identified from a normal-mode coordinate analysis of the activated complex, that is, the supermolecule on the saddle-point of the potential energy surface. Motion along this coordinate is treated by classical mechanics and recrossings of the saddle point from the product to the reactant side are neglected, leading to the result of conventional transition-state theory expressed in terms of relevant partition functions. Various alternative derivations are presented. Corrections that incorporate quantum mechanical tunnelling along the reaction coordinate are described. Tunnelling through an Eckart barrier is discussed and the approximate Wigner tunnelling correction factor is derived in the limit of a small degree of tunnelling. It concludes with applications of transition-state theory to, for example, the F + H2 reaction, and comparisons with results based on quasi-classical mechanics as well as exact quantum mechanics.

scholarly journals Elastic scattering and rotational excitation of nitrogen molecules by sodium atoms

2011 ◽  
Vol 135 (17) ◽  
pp. 174301 ◽  
Author(s):  
Jérôme Loreau ◽  
Peng Zhang ◽  
Alexander Dalgarno
Keyword(s):  
Elastic Scattering ◽  
Rotational Excitation ◽  
Sodium Atoms

Brownian dynamics simulation of diffusion‐influenced bimolecular reactions

1984 ◽  
Vol 80 (4) ◽  
pp. 1517-1524 ◽  
Author(s):  
Scott H. Northrup ◽  
Stuart A. Allison ◽  
J. Andrew McCammon
Keyword(s):  
Brownian Dynamics ◽  
Dynamics Simulation ◽  
Brownian Dynamics Simulation ◽  
Bimolecular Reactions

Photodissociation dynamics of H2O at 121.6 nm: Effect of parent rotational excitation on reaction pathways

1999 ◽  
Vol 110 (9) ◽  
pp. 4123-4126 ◽  
Author(s):  
D. W. Hwang ◽  
X. F. Yang ◽  
S. Harich ◽  
J. J. Lin ◽  
X. Yang
Keyword(s):  
Reaction Pathways ◽  
Rotational Excitation
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