S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering

2016 ◽  
Vol 144 (20) ◽  
pp. 204119 ◽  
Author(s):  
Uwe Manthe ◽  
Roman Ellerbrock
Keyword(s):  
Transition State ◽  
Matrix Decomposition ◽  
Quantum Transition ◽  
Reactive Scattering ◽  
Natural Reaction ◽  
S Matrix ◽  
Reaction Channels

The symmetric C-D stretching spectator mode in the H+CHD3→H2+CD3 reaction and its effect on dynamical modeling

2021 ◽  
Author(s):  
Bin Zhao
Keyword(s):  
Transition State ◽  
Quantum Transition ◽  
Dynamical Modeling ◽  
Vibrational Excitations

The symmetric C-D stretching mode is a spectator mode in the H+CHD3→H2+CD3 reaction. Effects of multiple vibrational excitations of the CHD3 reactant are studied with the quantum transition-state (QTS) framework...

Comment on Quantum Transition State Theory

1996 ◽  
Vol 100 (29) ◽  
pp. 11893-11902 ◽  
Author(s):  
Stuart A. Rice ◽  
Soonmin Jang ◽  
Meishan Zhao
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
State Theory ◽  
Quantum Transition

scholarly journals Theoretical Characterization of Transition State Dynamical Resonances in Heavy–Light–Heavy Reactions

1991 ◽  
Vol 11 (3-4) ◽  
pp. 291-302
Author(s):  
A. Aguilar ◽  
M. Albertí ◽  
R. Blasco ◽  
M. Gilibert ◽  
X. Giménez ◽  
...  
Keyword(s):  
Transition State ◽  
Cross Sections ◽  
Energy Surface ◽  
Three Dimensional ◽  
Direct Consequence ◽  
Resonant Peak ◽  
S Matrix ◽  
Energy Dependent ◽  
Argand Plot

The resonant reactivity of three elementary Heavy–Light–Heavy reactions is presented and discussed. Collinear reactivity, in which a vibrational adiabatic model is constructed, is used for a detailed analysis of resonance phenomena, which appear as a direct consequence of transition state metastable states in the strong interaction region of the potential energy surface. Their influence on the detailed mechanism of the elementary process is also discussed. The shape of the resonant peak, and the phase and the Argand plot of the S-matrix are used for a further characterization.Three-dimensional approximate calculations are used to test the evolution of the energy dependent structure present in detailed quantities when sums and integrations over all partial waves contributing to reaction are taken into account to obtain the usual averaged global quantities such as integral state-to-state cross sections.

Transition state dynamics of ( reactive scattering

1992 ◽  
Vol 188 (5-6) ◽  
pp. 520-524 ◽  
Author(s):  
Z.Z. Zhu ◽  
J.J.W. McDouall ◽  
D.J. Smith ◽  
R. Grice
Keyword(s):  
Transition State ◽  
Reactive Scattering
Sign in / Sign up

Export Citation Format

Share Document