scholarly journals CLASSICAL AND QUANTUM REACTION PROBABILITIES AND THERMAL RATE CONSTANTS FOR THE COLLINEAR H + H$sub 2$ EXCHANGE REACTION WITH VIBRATIONAL EXCITATION.

1972 ◽  
Author(s):  
J M Bowman ◽  
A Kuppermann
Keyword(s):  
Exchange Reaction ◽  
Rate Constants ◽  
Vibrational Excitation ◽  
Thermal Rate Constants ◽  
Quantum Reaction

Quantum mechanical investigation of N+N2 collision: state-to-state non-reaction and exchange reaction probabilities and rate constants

2021 ◽  
Author(s):  
Na Li ◽  
Hong Zhang ◽  
Xing-Lu Cheng
Keyword(s):  
Exchange Reaction ◽  
Rate Constant ◽  
Vibrational Level ◽  
Rate Constants ◽  
Low Temperatures ◽  
Vibrational Excitation ◽  
Quantum Effect ◽  
Threshold Energy ◽  
Quantum Numbers ◽  
Quantum Reaction

Abstract We present a state-to-state dynamical calculation on the exchange reaction N+N2→N2+N and the non-reaction N+N2→N+N2 based on the potential energy surface published by Mankodi et al. The calculation is performed using the time-independent quantum reaction scattering program. The reactivity of both reaction processes is discussed by reaction properties of vibrational quantum numbers v=0-3 and rotational quantum numbers j=0-32 (such as cumulative reaction probability, state-to-state reaction probabilities, and cross sections of N exchange, state-to-state rate constants for both reactions). The threshold energy of the exchange reaction can decrease with the decrease of vibrational excitation or the increase of rotational excitation. By using the J-shifting approximation, rate constants are reported for both reactions. The comparison of the presented total rate constant of the N+N2 exchange reaction with the previous results shows that the quantum effect is not negligible at low temperatures. For the exchange reaction, the rate constant at 500K decreases by about 10 orders of magnitude when the vibrational level of N2 increases from 0 to 7, indicating that the rate constants are sensitive to the initial vibrational level of N2 at low temperatures. For non-reactive collisions, the rate constants have little effect on the initial ro-vibrational levels of N2 at low temperatures.

Hydrogen exchange and isomerization in ortho substituted benzamides. On the question of free rotation in an N-protonated amide

1979 ◽  
Vol 57 (22) ◽  
pp. 2896-2901 ◽  
Author(s):  
Robert A. McClelland ◽  
William F. Reynolds
Keyword(s):  
Exchange Reaction ◽  
Rate Constants ◽  
Hydrogen Exchange ◽  
Isomerization Reaction ◽  
Free Rotation ◽  
Bond Rotation ◽  
Diffusion Limited ◽  
Deprotonation Reaction ◽  
Substituted Benzamides ◽  
Acid Catalyzed

Rate constants have been obtained for the acid-catalyzed N–H exchange of N-methyl, 2,N-dimethyl, and 2,4,6,N-tetramethylbenzamide and the acid-catalyzed isomerization of the three corresponding N,N-dimethylbenzamides. The ratio [Formula: see text] increases significantly with increased number of ortho methyl substituents. This is explained in terms of a suggestion of Perrin, that C—N bond rotation is not completely free in the N-protonated amide, since it must compete with a diffusion limited deprotonation reaction. The isomerization reaction, which requires such a rotation, is therefore slowed by ortho methyl substituents which hinder rotation, relative to the exchange reaction, which does not require rotation.

Thermal rate constants for electron attachment to N2O: An example of endothermic attachment

2020 ◽  
Vol 153 (7) ◽  
pp. 074306
Author(s):  
Jordan C. Sawyer ◽  
Thomas M. Miller ◽  
Shaun G. Ard ◽  
Brendan C. Sweeny ◽  
Albert A. Viggiano ◽  
...  
Keyword(s):  
Rate Constants ◽  
Electron Attachment ◽  
Thermal Rate Constants

A time-dependent method for computing thermal rate constants

1987 ◽  
Vol 134 (6) ◽  
pp. 531-535 ◽  
Author(s):  
Göran Wahnström ◽  
Horia Metiu
Keyword(s):  
Rate Constants ◽  
Time Dependent ◽  
Thermal Rate Constants
Sign in / Sign up

Export Citation Format

Share Document