DYNAMICS OF O + O3 REACTION ON A NEW POTENTIAL ENERGY SURFACE FOR GROUND-TRIPLET TETRAOXYGEN: SPECTATOR BOND MECHANISM REVISITED

2002 ◽  
Vol 01 (01) ◽  
pp. 31-43 ◽  
Author(s):  
A. J. C. VARANDAS ◽  
J. L. LLANIO-TRUJILLO
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Rate Coefficient ◽  
Intrinsic Reaction Coordinate ◽  
Calculated Cross Section ◽  
Many Body ◽  
Rotational Distribution ◽  
Bond Mechanism ◽  
Theory And Experiment

We report a dynamics study of the reaction [Formula: see text] using an improved double many-body expansion (DMBE II) potential energy surface for the ground triplet state of O 4. Values of the calculated cross section, vibrational and rotational distributions, as well as thermal rate coefficient as a function of temperature are given. While some discrepancy with experiment is found in the rotational distribution of the product O 2 molecules with vibrational quantum number v = 12, the agreement is quite good for the thermal rate coefficient over the whole range of temperatures where theory and experiment overlap. No breakdown of a previously suggested spectator bond mechanism is observed. Reasons to support such an evidence are given from ab initio calculations by looking at the variation of the energy and calculated bond distances as a function of the intrinsic reaction coordinate along the products channel.

scholarly journals On the 3D → 2D Isomerization of Hexaborane(12)

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 28-38
Author(s):  
Josep M. Oliva-Enrich ◽  
Ibon Alkorta ◽  
José Elguero ◽  
Maxime Ferrer ◽  
José I. Burgos
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Transition States ◽  
Three Dimensional ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Limiting Factor ◽  
Two Dimensional ◽  
Axis Of Rotation

By following the intrinsic reaction coordinate connecting transition states with energy minima on the potential energy surface, we have determined the reaction steps connecting three-dimensional hexaborane(12) with unknown planar two-dimensional hexaborane(12). In an effort to predict the potential synthesis of finite planar borane molecules, we found that the reaction limiting factor stems from the breaking of the central boron-boron bond perpendicular to the C2 axis of rotation in three-dimensional hexaborane(12).

scholarly journals Recalibrated Double Many-Body Expansion Potential Energy Surface and Dynamics Calculations for HN2

2007 ◽  
Vol 111 (7) ◽  
pp. 1172-1178 ◽  
Author(s):  
P. J. S. B. Caridade ◽  
L. A. Poveda ◽  
S. P. J. Rodrigues ◽  
A. J. C. Varandas
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Many Body

Dissection of the multichannel reaction of acetylene with atomic oxygen: from the global potential energy surface to rate coefficients and branching dynamics

2019 ◽  
Vol 21 (3) ◽  
pp. 1408-1416 ◽  
Author(s):  
Junxiang Zuo ◽  
Qixin Chen ◽  
Xixi Hu ◽  
Hua Guo ◽  
Daiqian Xie
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Atomic Oxygen ◽  
Energy Surface ◽  
Rate Coefficient ◽  
Branching Ratio ◽  
Classical Trajectory ◽  
Rate Coefficients ◽  
Product Branching

A global potential energy surface for the O(3P) + C2H2reaction is developed and the quasi-classical trajectory study on the potential energy surface reproduce the rate coefficient and product branching ratio.

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.

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