The calculated TST-CEQ state-selected reaction cross sections and rate constants for the exchange reaction of H+ClH are reported.It is found that,although the collinear proba- bilities exhibit the oscillating behaviou...The calculated TST-CEQ state-selected reaction cross sections and rate constants for the exchange reaction of H+ClH are reported.It is found that,although the collinear proba- bilities exhibit the oscillating behaviour,the TST-CEQ cross sections do not oscillate.Compa- rison of the different state-selected cross sections at a constant total energy indicates that translational energy is more effective than vibrational energy in promoting the reaction H+ClH. We also find that,the larger the vibrational quantum number of the reactant,the larger the reactive rate constant k^(TST-CEQ)(T,v)is at a given temperature.The state-selected rate constants are then averaged to yield the thermal rate constants which are shown to be in good agreement with our VTST calculations and those by Schwenke et al..展开更多
基金Project supported by the National Natural Science Foundation of China.
文摘The calculated TST-CEQ state-selected reaction cross sections and rate constants for the exchange reaction of H+ClH are reported.It is found that,although the collinear proba- bilities exhibit the oscillating behaviour,the TST-CEQ cross sections do not oscillate.Compa- rison of the different state-selected cross sections at a constant total energy indicates that translational energy is more effective than vibrational energy in promoting the reaction H+ClH. We also find that,the larger the vibrational quantum number of the reactant,the larger the reactive rate constant k^(TST-CEQ)(T,v)is at a given temperature.The state-selected rate constants are then averaged to yield the thermal rate constants which are shown to be in good agreement with our VTST calculations and those by Schwenke et al..
