Ab initio calculations on the reaction mechanism for the radical reaction CH3+ClO

2001 ◽  
Vol 3 (17) ◽  
pp. 3662-3666 ◽  
Author(s):  
Xiaoguo Zhou ◽  
Jiang Li ◽  
Xin Zhao ◽  
Yuan Tian ◽  
Liming Zhang ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Radical Reaction

DIRECT DYNAMICS INVESTIGATION ON MECHANISM OF REACTION BETWEEN TRICHLORIDE AND H RADICAL

2006 ◽  
Vol 05 (01) ◽  
pp. 51-57 ◽  
Author(s):  
YAN QI ◽  
XIAO-FANG CHEN ◽  
KE-LI HAN
Keyword(s):  
Reaction Mechanism ◽  
Transition State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
The Other ◽  
Dynamics Simulation ◽  
Direct Dynamics ◽  
Mechanism Of Reaction ◽  
Channel Transition ◽  
Cl Atom

Direct dynamics within the framework of DFT has been used to study the reaction between Boron trichloride and H radical. Two sets of trajectories amounting to a total of 40 were simulated for different collision sites and initial velocities. Two reactive channels have been found. One is a Cl atom abstraction channel and the other is a Cl atom elimination channel. The detailed mechanisms of both reactive channels were depicted by sampling trajectories. For the first channel, the reaction mechanism proposed by ab initio calculations was represented. For the second channel, transition state was mapped out after the dynamics simulation.

Ab initio calculations for the effect of wet oxidation condition on the reaction mechanism at 4H–SiC/SiO2 interface

2020 ◽  
Vol 59 (SM) ◽  
pp. SMMD01
Author(s):  
Tsunashi Shimizu ◽  
Toru Akiyama ◽  
Abdul-Muizz Pradipto ◽  
Kohji Nakamura ◽  
Tomonori Ito ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Wet Oxidation ◽  
Oxidation Condition

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
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