Unimolecular decomposition of the n-C3H7 radical. Direct dynamics calculation of the thermal rate constant

2001 ◽  
Vol 3 (12) ◽  
pp. 2459-2466 ◽  
Author(s):  
Luminita C. Jitariu ◽  
Hong Wang ◽  
Ian H. Hillier ◽  
Michael J. Pilling
Keyword(s):  
Rate Constant ◽  
Unimolecular Decomposition ◽  
Direct Dynamics ◽  
Dynamics Calculation ◽  
Thermal Rate Constant

Unimolecular decomposition of methyl chloride. II. Some refinements of the calculations

1967 ◽  
Vol 45 (24) ◽  
pp. 3169-3176 ◽  
Author(s):  
W. Forst ◽  
P. St. Laurent
Keyword(s):  
Angular Momentum ◽  
Rate Constant ◽  
Degrees Of Freedom ◽  
Methyl Chloride ◽  
Computational Procedure ◽  
Intramolecular Energy Transfer ◽  
Collision Theory ◽  
Unimolecular Decomposition ◽  
Rational Argument ◽  
Quantum Version

The quantum version of the statistical collision theory is applied to the unimolecular decomposition of methyl chloride in the second-order region using an improved computational procedure and a more realistic physical model. An attempt is made to determine active degrees of freedom, i.e. degrees of freedom participating in intramolecular energy transfer, by rational argument. These considerations point to at least one overall rotation as active, in addition to all nine vibrations as active. Conservation of angular momentum is explicitly considered in the case of one active rotation and an appropriate correction factor is included in the calculated rate constant, as is a correction for anharmonicity. The theoretical rate constant so computed is within less than a factor of two of the experimental value.

Thermal Rate Constant and Branching Ratio for CN + HD → HCN/DCN + D/H fromT= 293 to 375 K

1998 ◽  
Vol 102 (39) ◽  
pp. 7653-7661 ◽  
Author(s):  
G. He ◽  
I. Tokue ◽  
Lawrence B. Harding ◽  
R. Glen Macdonald
Keyword(s):  
Rate Constant ◽  
Branching Ratio ◽  
Thermal Rate Constant
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