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
Rok vydání: 2018
Předmět:
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