Multipath VTST rate constants for D + methyl formate reactions: Importance of torsional anharmonicity and conformational flexibility for combustion chemistry
Autor: | Orlando Roberto-Neto, Tiago Vinicius Alves |
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Rok vydání: | 2018 |
Předmět: |
Materials science
010304 chemical physics Methyl formate Anharmonicity General Physics and Astronomy Thermodynamics 010402 general chemistry Hydrogen atom abstraction Curvature 01 natural sciences 0104 chemical sciences chemistry.chemical_compound Reaction rate constant Deuterium chemistry 0103 physical sciences Transmission coefficient Physical and Theoretical Chemistry Quantum tunnelling |
Zdroj: | Chemical Physics Letters. 711:132-137 |
ISSN: | 0009-2614 |
Popis: | The thermal rate constants for the methyl formate hydrogen abstraction reaction by deuterium was investigated by the multipath canonical variational transition state theory with large curvature tunneling (MP-CVT/LCT). The multistructural torsional anharmonicity factor decreases the thermal rate constants for deuterated reaction R1a and increases considerably for R2a. The path-averaged generalized transmission coefficient is dominated by the characteristics of the lowest-energy paths for both reactions. The MP-CVT/LCT rate constants are in excellent agreement with experimental data (T = 1079–1270 K). |
Databáze: | OpenAIRE |
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