Fission-Fragment Induced Damage of Surfaces: A Quasiclassical Trajectory Calculation

2002 ◽  
pp. 323-326
Author(s):  
K. J. La Gattuta
Keyword(s):  
Fission Fragment ◽  
Trajectory Calculation ◽  
Quasiclassical Trajectory Calculation

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.

Quasiclassical trajectory calculation of the B++H2→BH++H reaction

1989 ◽  
Vol 137 (1-3) ◽  
pp. 33-40 ◽  
Author(s):  
Viliam Klimo ◽  
Jozef Tiňo ◽  
Ján urban
Keyword(s):  
Trajectory Calculation ◽  
Quasiclassical Trajectory Calculation

Quasiclassical Trajectory Calculations of Stereodynamics and Product State Distributions in the Reaction of H with OCl

2013 ◽  
Vol 781-784 ◽  
pp. 14-18
Author(s):  
Xian Fang Yue ◽  
Victor Wei Keh Wu ◽  
Jie Cheng
Keyword(s):  
Vibrational State ◽  
Collision Energy ◽  
Energy Surface ◽  
Product State ◽  
Title Reaction ◽  
Ground Vibrational State ◽  
Trajectory Calculation ◽  
Trajectory Calculations ◽  
Vibrational Levels ◽  
Quasiclassical Trajectory Calculation

A first quasiclassical trajectory calculation for the reaction H + OCl OH + Cl, HCl + O has been carried out on the ground 11A' potential energy surface (PES) at the collision energy of 7.6 kcal/mol. The stereodynamics and product state distributions were focused on computation and analysis. It was found that, for both the OH and HCl products, the product rotational alignment and orientation were very weak. Most of the OH products are at lower vibrational levels. The HCl products dominantly populate in the ground vibrational state v'=0. Inverted rotational state distributions were found in each of the vibrational state for both the OH and HCl products. As a consequence, the title reaction takes place dominantly through an indirect mechanism involving a long-lived complex.

Quasiclassical trajectory calculation of argon-argon recombination rates

1987 ◽  
Vol 142 (1-2) ◽  
pp. 33-36 ◽  
Author(s):  
Robert E. Howard ◽  
Tracey L. Planck ◽  
Susan R. Trussell ◽  
Bram Saadevandi
Keyword(s):  
Recombination Rates ◽  
Trajectory Calculation ◽  
Quasiclassical Trajectory Calculation
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