화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.118, No.27, 5076-5082, 2014
Time-Dependent Wave-Packet Quantum Dynamics Study of the Ne + D-2(+) (v(0)=0-2, j(0)=0) -> NeD+ + D Reaction: Including the Coriolis Coupling
The dynamics of the Ne + D-2(+) (v(0) = 0-2, J(0) = 0) -> NeD+ D reaction has been investigated in detail by using an accurate time-dependent wave-packet method on the ground 1(2)A' potential energy surface. Comparisons between the Coriolis coupling results and the centrifugal-sudden ones reveal that Coriolis coupling effect can influence reaction dynamics of the NeD2+ system. Integral cross sections have been evaluated for the Ne + D-2(+) reaction and its isotopic variant Ne + H-2(+), and a considerable intermolecular isotopic effect has been found. Also obvious is the great enhancement of the reactivity due to the reagent vibrational excitation. Besides, a comparison with previous theoretical results is also presented and discussed.