Efficient global representations of potential energy functions: Trajectory calculations of bimolecular gas-phase reactions by multiconfiguration molecular mechanics

2009 ◽  
Vol 130 (2) ◽  
pp. 024105 ◽  
Author(s):  
Oksana Tishchenko ◽  
Donald G. Truhlar
Keyword(s):  
Potential Energy ◽  
Molecular Mechanics ◽  
Gas Phase ◽  
Gas Phase Reactions ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Trajectory Calculations

Trajectory study of the effect of energy barrier location on the energy disposal for the reaction O(3P) + Cl2 → OCl + Cl

1994 ◽  
Vol 72 (3) ◽  
pp. 729-736 ◽  
Author(s):  
Agnie M. Kosmas
Keyword(s):  
Potential Energy ◽  
Total Energy ◽  
Energy Barrier ◽  
Collision Energy ◽  
Dynamical Behaviour ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Trajectory Calculations ◽  
Classical Energy ◽  
Type Potential

The mode of partitioning of total energy available in the reaction O(3P) + Cl2 → OCl + Cl is investigated as a function of the initial collision energy, in correlation with Polanyi's adiabaticity rules, using a series of related LEPS-type potential energy functions. All surfaces possess a classical energy barrier of similar height located in the entrance valley of the reaction, but present a small, gradual displacement of the top of the barrier to later positions along the approach coordinate. Quasiclassical trajectory calculations on these surfaces indicate marked differences in the disposal of total energy and the dynamical behaviour of the reaction. Also the effect of excess reagent vibration is investigated.

Potential energy functions for the ground state surfaces of SO2 and S2O

1985 ◽  
Vol 56 (4) ◽  
pp. 839-851 ◽  
Author(s):  
J.N. Murrell ◽  
W. Craven ◽  
M. Vincent ◽  
Z.H. Zhu
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Energy Functions ◽  
Potential Energy Functions
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