Classical stereodynamics in Ar plus NO inelastic collisions

被引:17
作者
Aoiz, FJ [1 ]
Herrero, VJ
Rábanos, VS
Verdasco, JE
机构
[1] Univ Complutense, Fac Quim, Dept Quim Fis, E-28040 Madrid, Spain
[2] CSIC, Inst Estructura Mat, E-28006 Madrid, Spain
[3] ETSI Montes UPM, Dept Quim & Bioquim, Madrid 28040, Spain
[4] Univ Complutense, Fac Quim, Dept Quim Fis, E-28040 Madrid, Spain
关键词
D O I
10.1039/b409607j
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 stereodynamics of the Ar + NO ( j = 0) rotational inelastic excitation has been investigated at 66 meV by means of quasiclassical trajectories on a recent ab initio potential energy surface. A marked correlation between the preferred sense of rotation of NO and the scattering plane is obtained for the highest rotational levels accessible, which are excited in strong repulsive collisions. This result is in qualitative agreement with recent quantum mechanical calculations and experimental measurements. For the lower rotational levels, where the interactions are not so repulsive, the preferred sense of rotation is found to oscillate with scattering angle, but the intensity of the oscillations is small and their angular range is not entirely coincident with those from quantum mechanics and experiment. Classical dynamics, even including attractive interactions, cannot account properly for the mentioned oscillatory behaviour. Secondary encounters between the outgoing Ar atom and NO molecule, giving rise to 'chattering', are found to be relatively frequent, leading to a decrease in the final rotational energy of NO with respect to that attained in the first encounter. Chattering trajectories are defined and their mechanism is characterized.
引用
收藏
页码:4407 / 4415
页数:9
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