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• W1980127689 abstract "Time-dependent quantum reaction dynamics calculations using eight degrees of freedom are reported in a study of the isotopic reaction, D2 + C2H, on a new modified potential energy surface. It shows that vibrational excitations of D2 enhance the reactivity, whereas the bending excitations of C2H hinder the reactivity. The comparison of the three isotopic reactions also shows the isotopic effect in the initial-state-selected reaction probability, integral cross section and rate constants. The rate constant comparison shows that the D2 + C2H reaction has the smallest reactivity among the three isotopic reactions D2/HD/H2 + C2H reaction, then HD + C2H, and H2 + C2H has the largest." @default.
• W1980127689 created "2016-06-24" @default.
• W1980127689 creator A5043854737 @default.
• W1980127689 creator A5075967737 @default.
• W1980127689 date "2010-04-01" @default.
• W1980127689 modified "2023-10-16" @default.
• W1980127689 title "Eight-dimensional, quantum reaction dynamics, study of the isotopic reaction D2+C2H" @default.
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• W1980127689 doi "https://doi.org/10.1016/j.cplett.2010.03.007" @default.
• W1980127689 hasPublicationYear "2010" @default.
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