Search Results - "Dibble, Theodore S"

A new mechanism for atmospheric mercury redox chemistry: implications for the global mercury budget by Horowitz, Hannah M, Jacob, Daniel J, Zhang, Yanxu, Dibble, Theodore S, Slemr, Franz, Amos, Helen M, Schmidt, Johan A, Corbitt, Elizabeth S, Marais, Eloïse A, Sunderland, Elsie M

“…Mercury (Hg) is emitted to the atmosphere mainly as volatile elemental Hg0. Oxidation to water-soluble HgII plays a major role in Hg deposition to ecosystems…”
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Structures, Vibrational Frequencies, and Bond Energies of the BrHgOX and BrHgXO Species Formed in Atmospheric Mercury Depletion Events by Jiao, Yuge, Dibble, Theodore S

“…Photochemistry during the polar spring leads to atmospheric mercury depletion events (AMDEs): Hg(0), which typically lives for months in the atmosphere, and…”
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Improved Mechanistic Model of the Atmospheric Redox Chemistry of Mercury by Shah, Viral, Jacob, Daniel J, Thackray, Colin P, Wang, Xuan, Sunderland, Elsie M, Dibble, Theodore S, Saiz-Lopez, Alfonso, Černušák, Ivan, Kellö, Vladimir, Castro, Pedro J, Wu, Rongrong, Wang, Chuji

“…We present a new chemical mechanism for Hg0/HgI/HgII atmospheric cycling, including recent laboratory and computational data, and implement it in the GEOS-Chem…”
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Modeling electron beam irradiation of methane by Gu, Weiyao, Dibble, Theodore S.

“…We built a chemical kinetic model for the electron beam irradiation of methane and report simulation results with dose rates ranging from 2 to 200 kGy s–1 at…”
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Quality Structures, Vibrational Frequencies, and Thermochemistry of the Products of Reaction of BrHg• with NO2, HO2, ClO, BrO, and IO by Jiao, Yuge, Dibble, Theodore S

“…Quantum chemical calculations have been carried out to investigate the structures, vibrational frequencies, and thermochemistry of the products of BrHg•…”
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Modeling the OH-Initiated Oxidation of Mercury in the Global Atmosphere without Violating Physical Laws by Dibble, Theodore S, Tetu, Hanna L, Jiao, Yuge, Thackray, Colin P, Jacob, Daniel J

“…In 2005, Calvert and Lindberg (Calvert, J. G.; Lindberg, S. E. Atmos. Environ. 2005, 39, 3355–3367) wrote that the use of laboratory-derived rate constants for…”
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Intramolecular Hydrogen Bonding and Double H-Atom Transfer in Peroxy and Alkoxy Radicals from Isoprene by Dibble, Theodore S

“…Quantum mechanical calculations were used to determine the structure and stability of second-generation peroxy and alkoxy radicals formed in the atmospheric…”
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Together, Not Separately, OH and O3 Oxidize Hg(0) to Hg(II) in the Atmosphere by Castro, Pedro J., Kellö, Vladimir, Cernušák, Ivan, Dibble, Theodore S.

“…Mercury, a highly toxic metal, is emitted to the atmosphere mostly as gaseous Hg(0). Atmospheric Hg(0) enters ecosystems largely through uptake by vegetation,…”
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Combined Experimental and Computational Kinetics Studies for the Atmospherically Important BrHg Radical Reacting with NO and O2 by Wu, Rongrong, Castro, Pedro J., Gaito, Cameron, Beiter, Kyle, Dibble, Theodore S., Wang, Chuji

“…We report on the first experimental determination of the absolute rate constant of the reaction of BrHg + NO in N2 bath gas using a laser…”
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Quantum Chemical Study of Autoignition of Methyl Butanoate by Jiao, Yuge, Zhang, Feng, Dibble, Theodore S

“…Methyl butanoate is a widely studied surrogate for fatty acid esters used in biodiesel fuel. Here we report a detailed analysis of the thermodynamics and…”
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Computational Study on the Photolysis of BrHgONO and the Reactions of BrHgO • with CH 4 , C 2 H 6 , NO, and NO 2 : Implications for Formation of Hg(II) Compounds in the Atmosphere by Lam, Khoa T, Wilhelmsen, Curtis J, Schwid, Abraham C, Jiao, Yuge, Dibble, Theodore S

“…Global models suggest BrHgONO to be the major Hg(II) species initially formed in atmospheric oxidation of Hg(0) in most of the atmosphere, but its atmospheric…”
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Combined Experimental and Computational Kinetics Studies for the Atmospherically Important BrHg Radical Reacting with NO and O 2 by Wu, Rongrong, Castro, Pedro J, Gaito, Cameron, Beiter, Kyle, Dibble, Theodore S, Wang, Chuji

“…We report on the first experimental determination of the absolute rate constant of the reaction of BrHg + NO in N bath gas using a laser…”
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BrHgO• + C2H4 and BrHgO• + HCHO in Atmospheric Oxidation of Mercury: Determining Rate Constants of Reactions with Prereactive Complexes and Bifurcation by Lam, Khoa T, Wilhelmsen, Curtis J, Dibble, Theodore S

“…Models suggest BrHgONO to be the major Hg­(II) species formed in the global oxidation of Hg(0), and BrHgONO undergoes rapid photolysis to produce the thermally…”
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Prompt Chemistry of Alkenoxy Radical Products of the Double H-Atom Transfer of Alkoxy Radicals from Isoprene by Dibble, Theodore S

“…Quantum mechanical calculations have previously shown that certain second-generation alkoxy radicals formed in the atmospheric degradation of isoprene…”
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Effects of Olefin Group and Its Position on the Kinetics for Intramolecular H-Shift and HO2 Elimination of Alkenyl Peroxy Radicals by Zhang, Feng, Dibble, Theodore S

“…Two classes of unimolecular reactions of peroxy radicals are key to autoignition, namely, intramolecular H-atom shift (which promotes autoignition) and…”
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Atmospheric Chemistry of HOHg(II)O• Mimics That of a Hydroxyl Radical by Hewa Edirappulige, Darshi T., Kirby, Ilena J., Beckett, Camille K., Dibble, Theodore S.

“…HOHg(II)O•, formed from HOHg(I)• + O3, is a key intermediate in the OH-initiated oxidation of Hg(0) in the atmosphere. As no experimental data are available…”
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Theoretical Study of the Monohydration of Mercury Compounds of Atmospheric Interest by Taamalli, Sonia, Pitoňák, Michal, Dibble, Theodore S, Černušák, Ivan, Louis, Florent

“…The structures, vibrational frequencies, and model IR spectra of the monohydrates of oxygenated mercury compounds (BrHgO, BrHgOH, BrHgOOH, BrHgNO2, BrHgONO,…”
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BrHgO • + C 2 H 4 and BrHgO • + HCHO in Atmospheric Oxidation of Mercury: Determining Rate Constants of Reactions with Prereactive Complexes and Bifurcation by Lam, Khoa T, Wilhelmsen, Curtis J, Dibble, Theodore S

“…Models suggest BrHgONO to be the major Hg(II) species formed in the global oxidation of Hg(0), and BrHgONO undergoes rapid photolysis to produce the thermally…”
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Quantum Chemistry, Reaction Kinetics, and Tunneling Effects in the Reaction of Methoxy Radicals with O2 by Hu, Hongyi, Dibble, Theodore S

“…The reaction of the methoxy radical with O2 is the prototype for the reaction of a range of larger alkoxy radicals with O2 in the lower atmosphere. This…”
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Quantum Chemistry Guide to PTRMS Studies of As-Yet Undetected Products of the Bromine-Atom Initiated Oxidation of Gaseous Elemental Mercury by Dibble, Theodore S, Zelie, Matthew J, Jiao, Yuge

“…A series of BrHgY compounds (Y = NO2, ClO, BrO, HOO, etc.) are expected to be formed in the Br-initiated oxidation of Hg(0) to Hg(II) in the atmosphere. These…”
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