Role of angular momentum conservation in unimolecular translational energy release: Validity of the orbiting transition state theory

2005 ◽  
Vol 122 (9) ◽  
pp. 094106 ◽  
Author(s):  
E. Gridelet ◽  
J. C. Lorquet ◽  
B. Leyh
Keyword(s):  
Angular Momentum ◽  
Transition State ◽  
Energy Release ◽  
Transition State Theory ◽  
Momentum Conservation ◽  
State Theory ◽  
Translational Energy ◽  
Angular Momentum Conservation

scholarly journals Kinetic Analysis of the Effect of Poliovirus Receptor on Viral Uncoating: the Receptor as a Catalyst

2001 ◽  
Vol 75 (11) ◽  
pp. 4984-4989 ◽  
Author(s):  
Simon K. Tsang ◽  
Brian M. McDermott ◽  
Vincent R. Racaniello ◽  
James M. Hogle
Keyword(s):  
Activation Energy ◽  
Transition State ◽  
Kinetic Analysis ◽  
Transition State Theory ◽  
State Theory ◽  
Viral Receptor ◽  
Poliovirus Receptor ◽  
Entropic Stabilization ◽  
Entropic Effects

ABSTRACT We examined the role of soluble poliovirus receptor on the transition of native poliovirus (160S or N particle) to an infectious intermediate (135S or A particle). The viral receptor behaves as a classic transition state theory catalyst, facilitating the N-to-A conversion by lowering the activation energy for the process by 50 kcal/mol. In contrast to earlier studies which demonstrated that capsid-binding drugs inhibit thermally mediated N-to-A conversion through entropic stabilization alone, capsid-binding drugs are shown to inhibit receptor-mediated N-to-A conversion through a combination of enthalpic and entropic effects.

scholarly journals Hydrogen tunnelling in the rearrangements of carbenes: the role of dynamical calculations

2020 ◽  
Vol 22 (3) ◽  
pp. 962-965 ◽  
Author(s):  
Timothy A. H. Burd ◽  
Xiao Shan ◽  
David C. Clary
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
State Theory

A tunnelling controlled reaction is studied with semiclassical transition state theory, rationalising the results of experiment.

scholarly journals Ab initio and transition state theory study of the OH + HO2 → H2O + O2(3Σg−)/O2(1Δg) reactions: yield and role of O2(1Δg) in H2O2 decomposition and in combustion of H2

2018 ◽  
Vol 20 (6) ◽  
pp. 4478-4489 ◽  
Author(s):  
M. Monge-Palacios ◽  
S. Mani Sarathy
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Rate Constants ◽  
Transition State Theory ◽  
Initial Conditions ◽  
Branching Ratio ◽  
State Theory ◽  
H2o2 Decomposition ◽  
P Rate

Rate constants for the reactions OH + HO2 → H2O + O2(3Σg−)/O2(1Δg) have been calculated. The branching ratio to O2(1Δg) is small, and thus particular initial conditions are needed for O2(1Δg) to play a role in combustion.

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