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Showing 1 to 3 of 3 for “"Allyl Radical"”.
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Thermochemistry and kinetic analysis on radicals of acetaldehyde + O2, allyl radical + O2 and diethyl and chlorodiethyl sulfides
… products and transition states important in the radicals of acetaldehyde + O_2 and allyl radical + O_2 reaction systems are analyzed with density functional and ab initic calculations, to evaluate the reaction paths and kinetics in oxidation and pyrolysis. Ketene is one important product …
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Development and Application of Coupled Cluster Ground- and Excited-State Models
… states of open-shell molecules, including radicals. We define the method for both spin-unrestricted Hartree-Fock (UHF) and spin-restricted open-shell Hartree-Fock (ROHF) reference determinants and discuss its efficient implementation in the PSI3 program package. The program is streamlined …
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Addition and recombination reactions of unsaturated radicals using a novel laser kinetics spectrometer
… for the detection of a wide array of organic radical species. Paired with a temperature-and pressure-controlled flow reactor equipped with a Herriott-type optical multiple pass cell, transient absorptions of ~0.0001 can be measured, corresponding to cross section - concentration products of …