njit-etd2003-111 - New Jersey Institute of Technology

LIST OF TABLES
(Continued)
Table
Page
4.6 Comparison of C0H2CHO, CH3Ce(=0) and C2H5 with 02a 85
4.7 Input Parametersa and High-Pressure Limit Rate Constants (1c,„) b
for QRRK Calculations 87
4.8 Resulting Rate Constants in QRRK Calculations 88
4.9 Detailed Mechanism 97
5.1 List of Total Energy, ZPVE, and Thermal Correction of CBS-QCl/APNO
Calculationa 121
5.2 List of Total Energy, ZPVE, and Thermal Correction of CBSQ
Calculationa 121
5.3 Enthalpies of Formation for Reference Molecules
in the Isodesmic Reactions 122
5.4 Reaction Enthalpies and Enthalpies of Formation in the Isodesmic
Reactions 122
5.5 Activation Energies and Enthalpies of Transition States in
CBS-QCl/APNO Calculation (Units: kcal/mol) 123
5.6 Ideal Gas Phase Thermodynamic Properties Obtained by CBSQ-QCl/
APNO, CBSQ Calculation and by There 124
5.7 Thermochemical Propertiesa (50 K T 5000 K) 125
5.8 Input Parametersa and High-Pressure Limit Rate Constants (Icco)"
for QRRK Calculations 128
5.9 Resulting Rate Constants in QRRK Calculations a for CH2=C=O + H
via TSB 129
5.10 Comparison of Rate Constants with Experimental Data 130
5.11 Resulting Rate Constants in QRRK Calculations a for CH2=C=0 + H
via TS2 132
Dvi