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Michel Jean Rossi - One of the best experts on this subject based on the ideXlab platform.
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The Kinetics of the Reaction C2H5• + HI → C2H6 + I• over an extended Temperature Range (213 - 623 K): Experiment and Modeling
Zeitschrift für Physikalische Chemie, 2015Co-Authors: Nicholas Leplat, Jozef Federic, Katarina Sulkova, Maria Sudolska, Florent Louis, Ivan Cernusak, Michel Jean RossiAbstract:The present study reports temperature dependent rate constants k1 for the title reaction across the temperature range 213 to 293 K obtained in a Knudsen Flow reactor equipped with an external free radical source based on the reaction C2H5I + H• → C2H5• + HI and single VUV-photon ionization mass spectrometry using Lyman-α radiation of 10.2 eV. Combined with previously obtained high-temperature data of k1 in the range 298–623 K using the identical experimental equipment and based on the kinetics of C2H5• disappearance with increasing HI concentration we arrive at the following temperature dependence best described by a three-parameter fit to the combined data set: k1 = (1.89 ± 1.19)10−13(T/298)2.92±0.51 exp ((3570 ± 1500)/RT), R = 8.314 J mol–1 K–1 in the range 213–623 K. The present results confirm the general properties of kinetic data obtained either in static or Knudsen Flow reactors and do nothing to reconcile the significant body of data obtained in laminar Flow reactors using photolytic free radical generation and suitable free radical precursors. The resulting rate constant for wall-catalyzed disappearance of ethyl radical across the full temperature range is discussed. Highly correlated ab initio quantum chemistry methods and canonical transition state theory were applied for the reaction energy profiles and rate constants. Geometry optimizations of reactants, products, molecular complexes, and transition states are determined at the CCSD/cc-pVDZ level of theory. Subsequent single-point energy calculations employed the DK-CCSD(T)/ANO-RCC level. Further improvement of electronic energies has been achieved by applying spin-orbit coupling corrections towards full configuration interaction and hindered rotation analysis of vibrational contributions. The resulting theoretical rate constants in the temperature range 213–623 K lie in the range E-11–E-12 cm3 molecule–1 s–1, however experiments and theoretical modelling seem at great odds with each other.
Nicholas Leplat - One of the best experts on this subject based on the ideXlab platform.
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The Kinetics of the Reaction C2H5• + HI → C2H6 + I• over an extended Temperature Range (213 - 623 K): Experiment and Modeling
Zeitschrift für Physikalische Chemie, 2015Co-Authors: Nicholas Leplat, Jozef Federic, Katarina Sulkova, Maria Sudolska, Florent Louis, Ivan Cernusak, Michel Jean RossiAbstract:The present study reports temperature dependent rate constants k1 for the title reaction across the temperature range 213 to 293 K obtained in a Knudsen Flow reactor equipped with an external free radical source based on the reaction C2H5I + H• → C2H5• + HI and single VUV-photon ionization mass spectrometry using Lyman-α radiation of 10.2 eV. Combined with previously obtained high-temperature data of k1 in the range 298–623 K using the identical experimental equipment and based on the kinetics of C2H5• disappearance with increasing HI concentration we arrive at the following temperature dependence best described by a three-parameter fit to the combined data set: k1 = (1.89 ± 1.19)10−13(T/298)2.92±0.51 exp ((3570 ± 1500)/RT), R = 8.314 J mol–1 K–1 in the range 213–623 K. The present results confirm the general properties of kinetic data obtained either in static or Knudsen Flow reactors and do nothing to reconcile the significant body of data obtained in laminar Flow reactors using photolytic free radical generation and suitable free radical precursors. The resulting rate constant for wall-catalyzed disappearance of ethyl radical across the full temperature range is discussed. Highly correlated ab initio quantum chemistry methods and canonical transition state theory were applied for the reaction energy profiles and rate constants. Geometry optimizations of reactants, products, molecular complexes, and transition states are determined at the CCSD/cc-pVDZ level of theory. Subsequent single-point energy calculations employed the DK-CCSD(T)/ANO-RCC level. Further improvement of electronic energies has been achieved by applying spin-orbit coupling corrections towards full configuration interaction and hindered rotation analysis of vibrational contributions. The resulting theoretical rate constants in the temperature range 213–623 K lie in the range E-11–E-12 cm3 molecule–1 s–1, however experiments and theoretical modelling seem at great odds with each other.
A. V. Shishkin - One of the best experts on this subject based on the ideXlab platform.
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The accommodation of the translational and rotational energy of a gas in a Knudsen Flow past a thin wire
Journal of Experimental and Theoretical Physics, 2003Co-Authors: A. K. Rebrov, A. A. Morozov, M. Yu. Plotnikov, N. I. Timoshenko, A. V. ShishkinAbstract:The paper presents the results obtained in determining the accommodation coefficients for the translational and rotational energy of gas molecules in a Knudsen Flow past a thin wire. The method used was based on numerically solving the complete heat balance equation for a wire probe. The accommodation coefficients were determined for H_2, N_2, CH_4, and CO_2 on a gilded tungsten surface. For hydrogen with a quenched rotational energy, a negative accommodation coefficient of rotational energy was obtained due to the conversion of the rotational energy of incident molecules into the translational energy of reflected molecules.
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The accommodation of the translational and rotational energy of a gas in a Knudsen Flow past a thin wire
Journal of Experimental and Theoretical Physics, 2003Co-Authors: A. K. Rebrov, A. A. Morozov, M. Yu. Plotnikov, N. I. Timoshenko, A. V. ShishkinAbstract:The paper presents the results obtained in determining the accommodation coefficients for the translational and rotational energy of gas molecules in a Knudsen Flow past a thin wire. The method used was based on numerically solving the complete heat balance equation for a wire probe. The accommodation coef- ficients were determined for H 2 , N 2 , CH 4 , and CO 2 on a gilded tungsten surface. For hydrogen with a quenched rotational energy, a negative accommodation coefficient of rotational energy was obtained due to the conversion of the rotational energy of incident molecules into the translational energy of reflected molecules. © 2003 MAIK "Nauka/Interperiodica". PLASMA, GASES
Maria Sudolska - One of the best experts on this subject based on the ideXlab platform.
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The Kinetics of the Reaction C2H5• + HI → C2H6 + I• over an extended Temperature Range (213 - 623 K): Experiment and Modeling
Zeitschrift für Physikalische Chemie, 2015Co-Authors: Nicholas Leplat, Jozef Federic, Katarina Sulkova, Maria Sudolska, Florent Louis, Ivan Cernusak, Michel Jean RossiAbstract:The present study reports temperature dependent rate constants k1 for the title reaction across the temperature range 213 to 293 K obtained in a Knudsen Flow reactor equipped with an external free radical source based on the reaction C2H5I + H• → C2H5• + HI and single VUV-photon ionization mass spectrometry using Lyman-α radiation of 10.2 eV. Combined with previously obtained high-temperature data of k1 in the range 298–623 K using the identical experimental equipment and based on the kinetics of C2H5• disappearance with increasing HI concentration we arrive at the following temperature dependence best described by a three-parameter fit to the combined data set: k1 = (1.89 ± 1.19)10−13(T/298)2.92±0.51 exp ((3570 ± 1500)/RT), R = 8.314 J mol–1 K–1 in the range 213–623 K. The present results confirm the general properties of kinetic data obtained either in static or Knudsen Flow reactors and do nothing to reconcile the significant body of data obtained in laminar Flow reactors using photolytic free radical generation and suitable free radical precursors. The resulting rate constant for wall-catalyzed disappearance of ethyl radical across the full temperature range is discussed. Highly correlated ab initio quantum chemistry methods and canonical transition state theory were applied for the reaction energy profiles and rate constants. Geometry optimizations of reactants, products, molecular complexes, and transition states are determined at the CCSD/cc-pVDZ level of theory. Subsequent single-point energy calculations employed the DK-CCSD(T)/ANO-RCC level. Further improvement of electronic energies has been achieved by applying spin-orbit coupling corrections towards full configuration interaction and hindered rotation analysis of vibrational contributions. The resulting theoretical rate constants in the temperature range 213–623 K lie in the range E-11–E-12 cm3 molecule–1 s–1, however experiments and theoretical modelling seem at great odds with each other.
Katarina Sulkova - One of the best experts on this subject based on the ideXlab platform.
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The Kinetics of the Reaction C2H5• + HI → C2H6 + I• over an extended Temperature Range (213 - 623 K): Experiment and Modeling
Zeitschrift für Physikalische Chemie, 2015Co-Authors: Nicholas Leplat, Jozef Federic, Katarina Sulkova, Maria Sudolska, Florent Louis, Ivan Cernusak, Michel Jean RossiAbstract:The present study reports temperature dependent rate constants k1 for the title reaction across the temperature range 213 to 293 K obtained in a Knudsen Flow reactor equipped with an external free radical source based on the reaction C2H5I + H• → C2H5• + HI and single VUV-photon ionization mass spectrometry using Lyman-α radiation of 10.2 eV. Combined with previously obtained high-temperature data of k1 in the range 298–623 K using the identical experimental equipment and based on the kinetics of C2H5• disappearance with increasing HI concentration we arrive at the following temperature dependence best described by a three-parameter fit to the combined data set: k1 = (1.89 ± 1.19)10−13(T/298)2.92±0.51 exp ((3570 ± 1500)/RT), R = 8.314 J mol–1 K–1 in the range 213–623 K. The present results confirm the general properties of kinetic data obtained either in static or Knudsen Flow reactors and do nothing to reconcile the significant body of data obtained in laminar Flow reactors using photolytic free radical generation and suitable free radical precursors. The resulting rate constant for wall-catalyzed disappearance of ethyl radical across the full temperature range is discussed. Highly correlated ab initio quantum chemistry methods and canonical transition state theory were applied for the reaction energy profiles and rate constants. Geometry optimizations of reactants, products, molecular complexes, and transition states are determined at the CCSD/cc-pVDZ level of theory. Subsequent single-point energy calculations employed the DK-CCSD(T)/ANO-RCC level. Further improvement of electronic energies has been achieved by applying spin-orbit coupling corrections towards full configuration interaction and hindered rotation analysis of vibrational contributions. The resulting theoretical rate constants in the temperature range 213–623 K lie in the range E-11–E-12 cm3 molecule–1 s–1, however experiments and theoretical modelling seem at great odds with each other.
