Comparisons of CBS-q and G2 calculations on thermodynamic properties, transition states, and kinetics of dimethyl-ether+O2 reaction system
Document Type
Article
Publication Date
1-1-2000
Abstract
Reaction pathways and kinetics are analyzed on the CH3OC·H2+O2 reaction system using thermodynamic properties derived by two composite ab initio calculation methods, CBS-q and G2. Thermodynamic properties are determined for reactants, intermediate radicals, and transition-state (TS) species and kinetic parameters are determined. Enthalpies of formation of reactant CH3OC·H2 and two intermediate radicals CH3OCH2OO· and C·H2OCH2OOH are determined using isodesmic reactions, where zero-point vibrational energies and thermal corrections to 298.15 K are taken into account. Quantum Rice-Ramsperger-Kassel (QRRK) analysis is used to calculate energy-dependent rate constants, and master equation is used for the collisional stabilization of adduct and isomer.
Identifier
0033738760 (Scopus)
Publication Title
International Journal of Chemical Kinetics
External Full Text Location
https://doi.org/10.1002/(SICI)1097-4601(2000)32:7<435::AID-KIN6>3.0.CO;2-4
ISSN
05388066
First Page
435
Last Page
452
Issue
7
Volume
32
Recommended Citation
Yamada, T.; Bozzelli, J. W.; and Lay, T. H., "Comparisons of CBS-q and G2 calculations on thermodynamic properties, transition states, and kinetics of dimethyl-ether+O2 reaction system" (2000). Faculty Publications. 15725.
https://digitalcommons.njit.edu/fac_pubs/15725
