njit-etd2003-111 - New Jersey Institute of Technology

TABLE OF CONTENTS
(Continued)
Chapter
Page
8.3.4 High-Pressure Limit A Factors (A do) and Rate Constants (coo)
Determination 222
8.4 Results and Discussion 224
8.4.1 Rotational Barriers 224
8.4.2 Entropy (S°(298)) and Heat Capacity (CAS)) 228
8.4.3 Hydrogen Bond Dissociation Energies (BDEs) in CH3SH,
CH3CH2SH, CH3SCH3, CH3CH2SCH2CH3, and
CH3CH2SCH2CH3 231
8.4.4 Unimolecular Dissociation Reactions on CH3CH2SCH2CH3,
CH3CH2SCH2CH3, and CH3CH2SCH2CH3 233
8.5 Summary 241
APPENDIX A CH3C(=0)00• AND C0H2C(=0)00H DISSOCIATIONS 242
APPENDIX B GEOMETRIES AND C(000)H2CHO AND C(00H)H2C00
DISSOCIATIONS 253
APPENDIX C GEOMETRIES, VIBRATIONAL FREQUENCIES AND
MOMENTS OF INERTIA 263
APPENDIX D INTERNAL ROTATION, THERMODYNAMIC AND KINETIC
ANALYSIS 272
APPENDIX E PARTIAL INSTRUCTION SET FOR CHEMRATE 286
REFERENCES 300
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