Calculation of the state-to-state S-matrix for tetra-atomic reactions with transition-state wave packets: H2/D2 + OH → H/D + H2O/HOD

2014 ◽  
Vol 141 (15) ◽  
pp. 154112 ◽  
Author(s):  
Bin Zhao ◽  
Zhigang Sun ◽  
Hua Guo
Keyword(s):  
Transition State ◽  
Wave Packets ◽  
The State ◽  
State Wave ◽  
S Matrix

Cumulative reaction probability via transition state wave packets

1996 ◽  
Vol 104 (16) ◽  
pp. 6184-6191 ◽  
Author(s):  
Dong H. Zhang ◽  
John C. Light
Keyword(s):  
Transition State ◽  
Wave Packets ◽  
Reaction Probability ◽  
State Wave

Survey for Transition of Normal Reaction

2018 ◽  
Vol 5 (3) ◽  
Author(s):  
Hassan Akbari Rahimi
Keyword(s):  
Transition State ◽  
Reactive Intermediates ◽  
The State ◽  
Energy Profile ◽  
Normal Reaction ◽  
Unstable Molecules ◽  
The Difference ◽  
Bond Vibration ◽  
Unstable Molecule ◽  
Profile Diagram

Transition of reaction is a short-lived unstable molecule in a reaction which is formed in between the reaction when reactants change into products. Whereas, transition state is just the state before formation of new molecule (involves breaking of bonds of reactants and formation of new ones) Transition of reaction differs from a transition state in that the intermediate has a discrete lifetime (be it a few nanoseconds or many days), whereas a transition state lasts for just one bond vibration cycle. Intermediates may be unstable molecules (in which case they are called reactive intermediates) or highly stable molecules. The difference between them can be better described through the energy profile diagram.

Well converged quantum rate constants for the H2+ OH → H2O + H reaction via transition state wave packet

2018 ◽  
Vol 149 (6) ◽  
pp. 064303 ◽  
Author(s):  
Peng Sun ◽  
Zhaojun Zhang ◽  
Jun Chen ◽  
Shu Liu ◽  
Dong H. Zhang
Keyword(s):  
Wave Packet ◽  
Transition State ◽  
Rate Constants ◽  
State Wave

scholarly journals DYNAMICS OF GENERALIZED COHERENT STATES

1995 ◽  
Vol 09 (13) ◽  
pp. 823-828 ◽  
Author(s):  
SALVATORE DE MARTINO ◽  
SILVIO DE SIENA ◽  
FABRIZIO ILLUMINATI
Keyword(s):  
Coherent States ◽  
Wave Packets ◽  
Classical Trajectory ◽  
Feedback Mechanism ◽  
The State ◽  
Time Dependent ◽  
Generalized Coherent States ◽  
Classical Evolution

We show that generalized coherent states follow Schrödinger dynamics in time-dependent potentials. The normalized wave-packets follow a classical evolution without spreading; in turn, the Schrödinger potential depends on the state through the classical trajectory. This feedback mechanism with continuous dynamical re-adjustment allows the packets to remain coherent indefinitely.

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.

Cumulative isomerization probability studied by various transition state wave packet methods including the MCTDH algorithm. Benchmark: HCN→CNH isomerization

2004 ◽  
Vol 121 (2) ◽  
pp. 644-654 ◽  
Author(s):  
B. Lasorne ◽  
F. Gatti ◽  
E. Baloitcha ◽  
H.-D. Meyer ◽  
M. Desouter-Lecomte
Keyword(s):  
Wave Packet ◽  
Transition State ◽  
State Wave

Mapping of transition‐state wave functions. II. A model for the photodissociation of ClNO(T1)

1992 ◽  
Vol 96 (5) ◽  
pp. 3688-3695 ◽  
Author(s):  
Aliki Vegiri ◽  
Agathe Untch ◽  
Reinhard Schinke
Keyword(s):  
Transition State ◽  
Wave Functions ◽  
State Wave

Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory

2015 ◽  
Vol 17 (14) ◽  
pp. 9359-9368 ◽  
Author(s):  
Frank De Proft ◽  
Valérian Forquet ◽  
Benjamin Ourri ◽  
Henry Chermette ◽  
Paul Geerlings ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition State ◽  
Linear Combination ◽  
Electron Density ◽  
Chemical Reaction ◽  
Density Functional ◽  
The State ◽  
Dual Descriptor ◽  
Conceptual Density Functional Theory ◽  
Functional Theory

The electron density changes from reactants towards the transition state of a chemical reaction is expressed as a linear combination of the state-specific dual descriptors (SSDD) of the corresponding reactant complexes.

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