Abstract:Thermal rate constants for the prototypical water-forming reaction H +OH→H+H O were obtained for temperatures between 150 K and 600 K by rigorous quantum dynamics calculations including all degrees of freedom. Results are reported for a recent, highly accurate neural network potential (NN1) and compared to results obtained on a previous, semi-empirical potential (SE). The rate constants computed on both potentials significantly differ in their temperature dependence, and differences of over one order of magnit… Show more
“…Rate constants for the X + CH 4 reactions were calculated using the MCTDH approach obtained by employing the quantum transition-state concept [65][66][67][68][69][70][71][72][73][74] closely following previous work, [75][76][77][78] and thus only a short summary of the methods is given. Thermal rate constants are obtained from cumulative reaction probabilities and employing J-shifting 79 as…”
Thermal rate constants for Mu + CH4, Mu + C2H6 and Mu + C3H8 and their equivalent reactions with H were evaluated with ab initio instanton rate theory. The potential-energy...
“…Rate constants for the X + CH 4 reactions were calculated using the MCTDH approach obtained by employing the quantum transition-state concept [65][66][67][68][69][70][71][72][73][74] closely following previous work, [75][76][77][78] and thus only a short summary of the methods is given. Thermal rate constants are obtained from cumulative reaction probabilities and employing J-shifting 79 as…”
Thermal rate constants for Mu + CH4, Mu + C2H6 and Mu + C3H8 and their equivalent reactions with H were evaluated with ab initio instanton rate theory. The potential-energy...
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