Theoretical investigation of the Ar+H-2(+)(0<=v<=4,j=0)->ArH++H nonadiabatic reaction dynamics

被引:11
作者
Aguillon, F
Sizun, M
机构
[1] Lab. Collisions Atomiques M., URA du CNRS No 281, Université Paris XI
关键词
D O I
10.1063/1.473856
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The title reaction is investigated using a semiclassical coupled wave packet method where the hyperspherical radius rho is treated classically and the other coordinates quantally. Dynamical calculations are performed in a coplanarlike approximation using eight coupled electronic states. State-to-state reaction cross sections are obtained in the energy range 0.3 eV less than or equal to E(coll)less than or equal to 5 eV for five different initial rovibrational states. The internal energy of the ArH+ product is found to be very high, especially at low collision energy. A comprehensive analysis of the reaction mechanisms is presented. (C) 1997 American Institute of Physics.
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页码:9551 / 9562
页数:12
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