Quasiclassical Trajectory Study of the C(1 D) + H2 Reaction and Isotopomeric Variants: Kinetic Isotope Effect and CD/CH Branching Ratio
The recently proposed ab initio single-sheeted double many-body expansion potential energy for the methylene molecule has been used to perform quasiclassical trajectory (QCT) calculations for the title reaction. Thermal and initial state-specific (v = 0, j = 0) rate constants for the C(1 D) + H2/HD/...
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| Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2011-07, Vol.115 (27), p.7882-7890 |
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| container_issue | 27 |
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| container_title | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
| container_volume | 115 |
| creator | Joseph, S Caridade, P. J. S. B Varandas, A. J. C |
| description | The recently proposed ab initio single-sheeted double many-body expansion potential energy for the methylene molecule has been used to perform quasiclassical trajectory (QCT) calculations for the title reaction. Thermal and initial state-specific (v = 0, j = 0) rate constants for the C(1 D) + H2/HD/D2 reactions have been obtained over a wide range of temperatures. Cross sections for the reaction C(1 D) + H2 and its deuterated isotopes have also been calculated, as well as the CD/CH branching ratios for the C(1 D) + HD reaction. It is found that the CD + H product channel in the C(1 D) + HD reaction is preferred relative to the CH + D channel. The estimated rate constants are predicted to be in the order k H2 > k HD > k D2 and the calculated cross sections and rate constants compared with available theoretical and experimental data. |
| doi_str_mv | 10.1021/jp2032912 |
| format | Article |
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J. S. B ; Varandas, A. J. C</creator><creatorcontrib>Joseph, S ; Caridade, P. J. S. B ; Varandas, A. J. C</creatorcontrib><description>The recently proposed ab initio single-sheeted double many-body expansion potential energy for the methylene molecule has been used to perform quasiclassical trajectory (QCT) calculations for the title reaction. Thermal and initial state-specific (v = 0, j = 0) rate constants for the C(1 D) + H2/HD/D2 reactions have been obtained over a wide range of temperatures. Cross sections for the reaction C(1 D) + H2 and its deuterated isotopes have also been calculated, as well as the CD/CH branching ratios for the C(1 D) + HD reaction. It is found that the CD + H product channel in the C(1 D) + HD reaction is preferred relative to the CH + D channel. The estimated rate constants are predicted to be in the order k H2 > k HD > k D2 and the calculated cross sections and rate constants compared with available theoretical and experimental data.</description><identifier>ISSN: 1089-5639</identifier><identifier>EISSN: 1520-5215</identifier><identifier>DOI: 10.1021/jp2032912</identifier><identifier>PMID: 21644798</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>A: Dynamics, Clusters, Excited States ; Channels ; Cross sections ; Dichroism ; Mathematical analysis ; Potential energy ; Rate constants ; Reaction kinetics ; Trajectories</subject><ispartof>The journal of physical chemistry. 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The estimated rate constants are predicted to be in the order k H2 > k HD > k D2 and the calculated cross sections and rate constants compared with available theoretical and experimental data.</description><subject>A: Dynamics, Clusters, Excited States</subject><subject>Channels</subject><subject>Cross sections</subject><subject>Dichroism</subject><subject>Mathematical analysis</subject><subject>Potential energy</subject><subject>Rate constants</subject><subject>Reaction kinetics</subject><subject>Trajectories</subject><issn>1089-5639</issn><issn>1520-5215</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2011</creationdate><recordtype>article</recordtype><recordid>eNqNkc9u1DAQxi1ERf_AgRdAviCKqlCPHcdxb5CWbkUlRClco1lnQrPKxovtHPYJ-to1bOGIuHismd980nwfYy9BvAMh4XS1kUJJC_IJOwAtRaEl6Kf5L2pb6ErZfXYY40oIAUqWz9i-hKosja0P2P2XGePgRoz5xZHfBlyRSz5s-dc0d1vue57uiDfHwM_f8hO-kPyG0KXBTxynjl9Fn_zGrykMjn_HMOCU4hn_NEyUcmc3Jn7R91n290Zzftos-IeAk7sbph_8BrPYc7bX4xjpxWM9Yt8-Xtw2i-L68-VV8_66QCkhFURklx0qUUEHtisNVEtLuse6dkYpK0ynqRK27PPVuLSWhCFC63pnqZROHbE3O91N8D9niqldD9HROOJEfo5tbbSBOruUyeN_kmC00tnQGv4LLY2S2mb01SM6L9fUtZswrDFs2z-JZOD1DkAX25Wfw5TtaEG0v5Ju_yatHgDftZYu</recordid><startdate>20110714</startdate><enddate>20110714</enddate><creator>Joseph, S</creator><creator>Caridade, P. 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| ispartof | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-07, Vol.115 (27), p.7882-7890 |
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| source | ACS_美国化学学会期刊（与NSTL共建） |
| subjects | A: Dynamics, Clusters, Excited States Channels Cross sections Dichroism Mathematical analysis Potential energy Rate constants Reaction kinetics Trajectories |
| title | Quasiclassical Trajectory Study of the C(1 D) + H2 Reaction and Isotopomeric Variants: Kinetic Isotope Effect and CD/CH Branching Ratio |
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