Theoretical estimation of the apparent rate constants for ozone decomposition in gas and aqueous phases using ab initio calculations

2019 ◽  
Vol 98 (1) ◽  
pp. 274-280 ◽  
Author(s):  
Mehrshad Parchei Esfahani ◽  
Chongchong Wu ◽  
Alex De Visscher
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Rate Constants ◽  
Ozone Decomposition ◽  
Theoretical Estimation

Rate Constants Deduced by Ab-Initio Calculations for Decomposition Reactions of CH3OCH2, C4H9OCH2 and C4H8OCH3 Radicals

2001 ◽  
Vol 215 (8) ◽  
Author(s):  
A. van der Loos ◽  
J. Vandooren ◽  
P.J. van Tiggelen ◽  
D. Peeters
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
Rate Constants ◽  
Decomposition Reactions

The importance of thermal decompositions during the oxidation of methyl tertbutyl ether (MTBE) has motivated a theoretical investigation of reactions: C

Quantum mechanical tunnelling in the processes D + H2 → DH + H and CH4 + H → CH3 + H2. Eckart's tunnelling corrections for rate constants given by ab initio calculations

1979 ◽  
Vol 44 (12) ◽  
pp. 3452-3457 ◽  
Author(s):  
Petr Čársky
Keyword(s):  
Transition State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Rate Constants ◽  
Transition State Theory ◽  
State Theory ◽  
Quantum Mechanical ◽  
Rate Data ◽  
Dimensional Approach ◽  
One Dimensional

Results of the best reported ab initio calculations are used to evaluate the rate constants of the title processes by means of the transition state theory. The computed rate constants are corrected for the quantum mechanical tunnelling by the Eckart's one-dimensional approach and comparison is made with experimental rate data

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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