Hybrid Density Functional Theory Predictions of Low-Temperature Dimethyl Ether Combustion Pathways. II. Chain-Branching Energetics and Possible Role of the Criegee Intermediate

Journal of Physical Chemistry A

Volumn 107, Issue 44, 2003, Pages 9463-9478

  Andersen, Amity ^a   Carter, Emily A ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHAIN REACTION; UNIMOLECULAR PATH;

ACTIVATION ENERGY; CHEMILUMINESCENCE; COMBUSTION; ENTHALPY; HYDROGEN BONDS; ISOMERIZATION; MOLECULAR DYNAMICS; PRESSURE EFFECTS; REACTION KINETICS; THERMAL EFFECTS;

ETHERS;

EID: 0242540013     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp035423c     Document Type: Article

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61. A list of optimized geometries and harmonic vibrational frequencies (calculated with the 6-311G** basis set) for each species considered in this study is available upon request from the corresponding author.