The present study complements our previous studies of the reactions hydrogen atoms with C5 alkene species including 1- and 2-pentene branched isomers (2-methyl-1-butene, 2-methyl-2-butene, 3-methyl-1-butene), by studying C2–C4 alkenes (ethylene, propene, 2-butene, isobutene). aim current work is to develop a hierarchical set rate constants for Ḣ atom addition C2–C5 alkenes, both linear branched...

State-of-the-art calculations of the C2H3O2 potential energy surface are presented. A new method is described for computing the interaction potential for R + O2 reactions. The method, which combines accurate determination of the quartet potential along the doublet minimum energy path with multireference calculations of the doublet/quartet splitting, decreases the uncertainty in the doublet pote...

The ab initio/Rice-Ramsperger-Kassel-Marcus (RRKM) approach has been applied to investigate the photodissociation mechanism of 1,3,5-triazine at different wavelengths of the absorbed photon. Reaction pathways leading to various decomposition products have been mapped out at the G3(MP2,CC)//B3LYP level, and then the RRKM and microcanonical variational transition state theories have been applied ...

The kinetics and mechanism of the reaction of 5-nitro-1H-benzo[d] imidazole to produce 6-nitro-1H-benzo[d] imidazole was studied by employing hybrid meta-density functional theory. MPWBlK/6-31+G** level calculations were carried out to obtain energies and optimize the geometries of all stationary points along the PES, and determine the harmonic vibrational frequencies. Two transition states (TS...

Carbazole is one of the typical heterocyclic aromatic compounds (NSO-HETs) observed in polluted urban atmosphere, which has become a serious environmental concern. The most important atmospheric loss process carbazole reaction with OH radical. present work investigated mechanism OH-initiated oxidation degradation by using density functional theory (DFT) calculations at M06-2X/6-311++G(3df,2p)//...

This work investigates the unimolecular dissociation of the methoxycarbonyl, CH(3)OCO, radical. Photolysis of methyl chloroformate at 193 nm produces nascent CH(3)OCO radicals with a distribution of internal energies, determined by the velocities of the momentum-matched Cl atoms, that spans the theoretically predicted barriers to the CH(3)O + CO and CH(3) + CO(2) product channels. Both electron...

Intermediate and transition-state energies have been calculated for the O+C3H6 (propene) reaction using the compound ab initio CBS-QB3 and G3 methods in combination with density functional theory. The lowest-lying triplet and singlet potential energy surfaces of the O-C3H6 system were investigated. RRKM statistical theory was used to predict product branching fractions over the 300-3000 K tempe...