Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets

2014 ◽  
Vol 140 (23) ◽  
pp. 234110 ◽  
Author(s):  
Bin Zhao ◽  
Zhigang Sun ◽  
Hua Guo
Keyword(s):  
Transition State ◽  
Cross Sections ◽  
Wave Packets ◽  
State Wave

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

scholarly journals Fullerene Negative Ions: Formation and Catalysis

2020 ◽  
Author(s):  
Zineb Felfli ◽  
Kelvin Suggs ◽  
Nantambu Nicholas ◽  
Alfred Z. Msezane
Keyword(s):  
Transition State ◽  
Cross Sections ◽  
Water Oxidation ◽  
Regge Pole ◽  
Negative Ions ◽  
Negative Ion ◽  
Total Cross Sections ◽  
Hydrogen Bond Strength ◽  
Low Energy Electron ◽  
Fundamental Mechanism

We first explore negative-ion formation in fullerenes C44, C60, C70, C98, C112, C120, C132 and C136 through low-energy electron elastic scattering total cross sections calculations using our Regge-pole methodology. Water oxidation to peroxide and water synthesis from H2 and O2 are then investigated using the anionic catalysts C44ˉ to C136ˉ. The fundamental mechanism underlying negative-ion catalysis involves hydrogen bond strength-weakening in the transition state. DFT transition state calculations found C60ˉ numerically stable for both water and peroxide synthesis, C100ˉ increases the energy barrier the most and C136ˉ the most effective catalyst in both water synthesis and oxidation to H2O2.

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

DYNAMICS OF THE N(2D)+H2 REACTION ON THE $\tilde{X}^2 A^{\prime\prime}$ SURFACE, PROPAGATING REAL WAVE PACKETS WITH AN ARCCOS MAPPING OF THE HAMILTONIAN

2003 ◽  
Vol 02 (04) ◽  
pp. 547-551 ◽  
Author(s):  
PAOLO DEFAZIO ◽  
CARLO PETRONGOLO
Keyword(s):  
Rate Constant ◽  
Cross Sections ◽  
Room Temperature ◽  
Wave Packets ◽  
Flux Analysis ◽  
Title Reaction ◽  
Angular Momentum Quantum Number ◽  
Insertion Mechanism ◽  
Temperature Rate ◽  
Good Agreement

We have investigated the dynamics of the title reaction with the Gray and Balint-Kurti approach, which propagates real wave packets (WP) under an arccos mapping of a scaled and shifted Hamiltonian. We have considered H 2 rotational quanta j=0 and 1 and obtained reaction probabilities using reactant coordinates and the flux analysis. We have calculated accurate reaction probabilities for total angular momentum quantum number J=0, centrifugal-sudden probabilities for J>0, cross sections, and the room temperature rate constant. The present cross sections are in good agreement with previous quasiclassical trajectory (QCT) results and the theoretical rate constant compares rather well with that observed. WP snapshots show that the reaction occurs via a C2v insertion mechanism, confirming previous QCT calculations.

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.

scholarly journals INFLUENCE OF NEUTRON ENRICHMENT ON DISINTEGRATION MODES OF COMPOUND NUCLEI

2008 ◽  
Vol 17 (10) ◽  
pp. 2359-2362 ◽  
Author(s):  
E. BONNET ◽  
J. P. WIELECZKO ◽  
J. GOMEZ DEL CAMPO ◽  
M. LA COMMARA ◽  
S. BARLINI ◽  
...  
Keyword(s):  
Kinetic Energy ◽  
Transition State ◽  
Cross Sections ◽  
Angular Distributions ◽  
Decay Mechanism ◽  
Excited Nuclei ◽  
Energy And Angular Distributions

Cross sections, kinetic energy and angular distributions of fragments with charge 6 ≤ Z ≤ 28 emitted in 78,82 Kr +40 C at 5.5 MeV/A reactions were measured at the GANIL facility using the INDRA apparatus. This experiment aims to investigate the influence of the neutron enrichment on the decay mechanism of excited nuclei. Data are discussed in comparison with predictions of transition state and Hauser-Feshbach models.

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