A quasiclassical trajectory calculation to compute the reaction cross section and thermal rate constant for the cesium exchange reaction 133CsI + 135Cs → 133Cs + I135Cs

2019 ◽  
Vol 1150 ◽  
pp. 40-48
Author(s):  
Takanori Kobayashi ◽  
Leo Matsuoka ◽  
Keiichi Yokoyama
Keyword(s):  
Exchange Reaction ◽  
Cross Section ◽  
Rate Constant ◽  
Reaction Cross Section ◽  
Reaction Cross ◽  
Trajectory Calculation ◽  
Quasiclassical Trajectory Calculation ◽  
Thermal Rate Constant

QUASICLASSICAL TRAJECTORY CALCULATION OF THE CHEMICAL REACTION Ba + HI

2009 ◽  
Vol 08 (05) ◽  
pp. 827-835 ◽  
Author(s):  
LI YAO ◽  
YONGLU LIU ◽  
HAIYANG ZHONG ◽  
WANGHE CAO
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Section ◽  
Reaction Cross Section ◽  
Energy Surface ◽  
Reaction Cross ◽  
Trajectory Calculation ◽  
Quasiclassical Trajectory Calculation ◽  
Rotational Distribution ◽  
Good Agreement

This paper reports the results of quasiclassical trajectory calculation on extended London-Eyring-Polanyi-Sato potential energy surface for the reaction between Ba atom and HI . The rotational distribution, vibrational distribution, reaction cross section, and rotational alignment are all obtained and they are under detailed discussion for product BaI . The calculated results are in good agreement with the experimental results.

From Microscopic to Macroscopic Descriptions

2018 ◽  
Author(s):  
Niels Engholm Henriksen ◽  
Flemming Yssing Hansen
Keyword(s):  
Cross Section ◽  
Rate Constant ◽  
Reaction Cross Section ◽  
Weighted Average ◽  
Boltzmann Distribution ◽  
Reaction Cross ◽  
Point Of View ◽  
Relative Speed ◽  
Bimolecular Reactions ◽  
Beam Experiment

This chapter discusses bimolecular reactions from both a microscopic and macroscopic point of view. The outcome of an isolated reactive scattering event can be specified in terms of an intrinsic fundamental quantity, the reaction cross-section that can be measured in a molecular beam experiment. It depends on the quantum states of the molecules as well as the relative velocity of reactants and products. The relation between the cross-section and the macroscopic rate constant is derived. The rate constant is a weighted average of the product between the relative speed of the reactants and the reaction cross-section. The chapter concludes with the special case of thermal equilibrium, where the velocity distributions for the molecules are the Maxwell–Boltzmann distribution. The expression for the rate constant at temperature T is reduced to a one-dimensional integral over the relative speed of the reactants.

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