Reaction Cross Sections and Rate Constants for the Cl + H2(D2) → HCl(DCl) + H(D) Reaction from Quasiclassical Trajectory Calculations on anab InitioPotential Energy Surface

1996 ◽  
Vol 100 (46) ◽  
pp. 18108-18115 ◽  
Author(s):  
Francisco J. Aoiz ◽  
Luis Bañares
Keyword(s):  
Cross Sections ◽  
Rate Constants ◽  
Energy Surface ◽  
Reaction Cross ◽  
Trajectory Calculations ◽  
Reaction Cross Sections

scholarly journals The F + HD reaction: cross sections and rate constants on an ab initio potential energy surface

1996 ◽  
Vol 262 (3-4) ◽  
pp. 175-182 ◽  
Author(s):  
F.J. Aoiz ◽  
L. Bañares ◽  
V.J. Herrero ◽  
V.Sáez Rábanos ◽  
K. Stark ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Cross Sections ◽  
Rate Constants ◽  
Energy Surface ◽  
Reaction Cross ◽  
Reaction Cross Sections

QUASI-CLASSICAL TRAJECTORY STUDY OF THE REACTION PROBABILITY AND CROSS SECTION OF THE REACTION LiH + H

2013 ◽  
Vol 12 (01) ◽  
pp. 1250093 ◽  
Author(s):  
YULIANG WANG ◽  
JINCHUN ZHANG ◽  
BAOGUO TIAN ◽  
KUN WANG ◽  
XIAORUI LIANG ◽  
...  
Keyword(s):  
Cross Section ◽  
Cross Sections ◽  
Ground State ◽  
Collision Energy ◽  
Energy Surface ◽  
Classical Trajectory ◽  
Reaction Cross ◽  
Reaction Probability ◽  
Title Reaction ◽  
Reaction Cross Sections

Based on the new accurate potential energy surface of the ground state of LiH2 system. Quasi-classical trajectory (QCT) calculations were carried out for the reaction LiH + H . The reaction probability of the title reaction for J = 0 has been calculated. The reaction cross sections were calculated as functions of the collision energy in the range 0.1–2.5 eV. The results were found to be well consistent with the previous real wave packet (RWP) and QCT results.

Quasiclassical trajectory scattering calculations for the OH+O→H+O2 reaction: Cross sections and rate constants

2008 ◽  
Vol 462 (1-3) ◽  
pp. 53-57 ◽  
Author(s):  
M. Jorfi ◽  
P. Honvault ◽  
P. Halvick ◽  
S.Y. Lin ◽  
H. Guo
Keyword(s):  
Cross Sections ◽  
Rate Constants ◽  
Reaction Cross ◽  
Reaction Cross Sections

Time-Dependent Quantum Wave Packet Study of the Si + OH → SiO + H Reaction: Cross Sections and Rate Constants

2017 ◽  
Vol 121 (8) ◽  
pp. 1675-1685 ◽  
Author(s):  
Alejandro Rivero Santamaría ◽  
Fabrice Dayou ◽  
Jesus Rubayo-Soneira ◽  
Maurice Monnerville
Keyword(s):  
Wave Packet ◽  
Cross Sections ◽  
Rate Constants ◽  
Reaction Cross ◽  
Time Dependent ◽  
Quantum Wave ◽  
Reaction Cross Sections
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