A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants

1997 ◽  
Vol 106 (7) ◽  
pp. 2646-2653 ◽  
Author(s):  
Frank Matzkies ◽  
Uwe Manthe
Keyword(s):  
Rate Constants ◽  
Direct Calculation ◽  
Time Dependent ◽  
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

“Direct” Calculation of Thermal Rate Constants for the F + H2→ HF + F Reaction

1998 ◽  
Vol 102 (47) ◽  
pp. 9372-9379 ◽  
Author(s):  
Haobin Wang ◽  
Ward H. Thompson ◽  
William H. Miller
Keyword(s):  
Rate Constants ◽  
Direct Calculation ◽  
Thermal Rate Constants

Dynamics and resonances of the H(2S) + CH+(X1Σ+) reaction in the electronic ground state: a detailed quantum wavepacket study

2017 ◽  
Vol 19 (30) ◽  
pp. 20172-20187 ◽  
Author(s):  
P. Sundaram ◽  
V. Manivannan ◽  
R. Padmanaban
Keyword(s):  
Wave Packet ◽  
Cross Sections ◽  
Ground State ◽  
Rate Constants ◽  
Electronic Ground State ◽  
Time Dependent ◽  
Initial State ◽  
Quantum Wavepacket ◽  
Thermal Rate Constants ◽  
Electronic Ground

Initial state-selected and energy resolved channel-specific reaction probabilities, integral cross sections and thermal rate constants of the H(2S) + CH+(X1Σ+) reaction are calculated within the coupled states approximation by a time-dependent wave packet propagation method. The resonances formed during the course of the reaction are also identified.

scholarly journals On the ‘‘direct’’ calculation of thermal rate constants

1995 ◽  
Vol 102 (19) ◽  
pp. 7409-7417 ◽  
Author(s):  
Ward H. Thompson ◽  
William H. Miller
Keyword(s):  
Rate Constants ◽  
Direct Calculation ◽  
Thermal Rate Constants
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