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...

The mechanism for the decomposition reaction of ethylamine, CH 3 CH 2 NH 2 , was investigated using high level ab initio and DFT calculations. Optimized geometries were fully optimized at MP2 and B3LYP levels of theory using 6-31G(d) and 6-31+G(d) basis sets. Single point energies were determined at G3MP2B3 and G3B3 levels of theory. Thermodynamics properties, activation energies, enthalpies an...

The dissociation rate constants for hydrogen fluoride dimers are calculated using the YL method, proposed by Yao and Lin (Yao, L.; Mebel, A. M.; Lu, H. F.; Neusser, H. J.; Lin, S. H. J. Phys. Chem. A 2007, 111, 6722). The dividing surface method and RRKM theory are also used to obtain pseudo-transition states and rate constants, respectively. For the dissociation of HF dimers, the anharmonic ra...

Time-resolved kinetic studies of silylene, SiH(2), generated by laser flash photolysis of 1-silacyclopent-3-ene and phenylsilane, have been carried out to obtain rate constants for its bimolecular reactions with methanol, ethanol, 1-propanol, 1-butanol, and 2-methyl-1-butanol. The reactions were studied in the gas phase over the pressure range 1-100 Torr in SF(6) bath gas, at room temperature. ...

Time-resolved kinetic studies of the reactions of silylene, SiH(2), and dideutero-silylene, SiD(2), generated by laser flash photolysis of phenylsilane and phenylsilane-d(3), respectively, have been carried out to obtain rate coefficients for their bimolecular reactions with 2-butyne, CH(3)C[triple bond, length as m-dash]CCH(3). The reactions were studied in the gas phase over the pressure rang...

Abstract Rate coefficients for elementary reactions connected to the potential energy wells of SiHCl 3 , SiH 2 Cl and Cl, which are important Si 1 species in chemical vapor deposition (CVD) processes that use chlorosilanes as silicon source gases, were determined through Rice–Ramsperger–Kassel–Marcus (RRKM) theory various conditions temperature pressure. Many unimolecular decomposition channels...