Theoretical studies of CN+H2(D2)\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${{\\mathrm{{CN} + {H}}_{2}({\\mathrm{D}}

Abstract

The CN+H2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbox {CN} + \\hbox {H}_{2}$$\\end{document} reaction was investigated by considering the two possible channels, H+HCN\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbox {H} + \\hbox {HCN}$$\\end{document} and H+HNC\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbox {H} + \\hbox {HNC}$$\\end{document}, taking into account the isotopic effects and with the vibrationally excited states. The frequencies and structures for all species of the CN+H2/D2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbox {CN} + \\hbox {H}_{2}/\\hbox {D}_{2}$$\\end{document} reaction were calculated using G3 method for further kinetics calculation. The thermal rate constants were calculated using the conventional transition-state theory (TST) and canonical variational transition-state theory (CVT) by APUAMA code, over the temperature range from 200 to 4000 K. In addition, rate coefficients for vibrationally excited reactants CN (v = 1) or H2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbox {H}_{2}$$\\end{document} (v = 1) or D2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbox {D}_{2}$$\\end{document} (v = 1) are presented. The branching ratio for the partitioning into H/D + HCN/DCN or H/D + HNC/DNC has, also, been determined. The results showed that the CN(v=0)+H2(v=0)→H+HCN\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbox {CN} (v=0) + \\hbox {H}_{2} (v=0) \\rightarrow \\hbox {H} + \\hbox {HCN} $$\\end{document} channel is dominant at all range of temperature, while CN(v=1)+H2(v=0)→H+HNC\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbox {CN } (v=1) + \\hbox {H}_{2} (v=0) \\rightarrow \\hbox {H} + \\hbox {HNC}$$\\end{document} channel is dominant at T ≥\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\ge $$\\end{document} 1900 K. The isotopic effects are the same behavior that CN(v=0,1)+H2(v=0,1)→H+HCN/HNC\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbox {CN}(v=0,1) + \\hbox {H}_{2}(v=0,1) \\rightarrow \\hbox {H} + \\hbox {HCN/HNC}$$\\end{document} reactions. Reasonable agreement was found between the experimental results and the rate constants predicted by conventional transition-state theory, with tunneling correction, using the theoretical transition-state properties.