qct calculations were performed to study the behavior of energized nh2oh formed by association collision of nh2 radical with oh radical. a potential energy surface that describes the behavior of the title reaction has been constructed by interpolation of ab initio data. h2o, hon, hno, nh3, o, h2no, cis or trans-honh, and h products and two vibrationally energized nh2oh and nh3o adducts were obs...

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...

Interstellar grains are known to be important actors in the formation of interstellar molecules such as H$_2$, water, ammonia, and methanol. It has been suggested that so-called complex organic (iCOMs) also formed on grain icy surfaces by combination radicals via reactions assumed have an efficiency equal unity. In this work, we aim investigate robustness or weakness assumption considering case...

The aminomethyl (•CH 2 NH ) radical is generated from the photo-oxidation of methylamine in troposphere and an important precursor for new particle formation. effect ammonia water on gas-phase formation methanimine (CH NH) • CH + O reaction not known. Therefore, this study, potential energy surfaces (+NH 3 /H O) were constructed using ab initio //DFT, i.e., coupled - cluster theory (CCSD(T))//h...

by Rudy Marcus, Nobel prize-winner: Professor Rudolph A Marcus. The field of unimolecular reactions and bimolecular recombination processes [1–8] has undergone a number of changes during the past 90 or so years. In the middle 1920s, the theories of Hinshelwood, Rice/Ramsperger, and Kassel were developed at a time when little was known about potential energy surfaces. So the theory was phrased i...

Ethanol pyrolysis experiments at 1.7 – 3.0 atm and 1045 – 1080 K were performed in the presence of radical trappers using a variable pressure flow reactor. Stable species time histories were determined using continuous sampling, on-line Fourier Transform Infrared Spectrometry, and off-line Gas Chromatography. The rate constant k1 of the molecular decomposition reaction, C2H5OH → C2H4 + H2O (R1)...