DYNAMICS OF VIBRATIONALLY INELASTIC-COLLISIONS IN H+-H-2 - COMPARING QUANTUM CALCULATIONS WITH EXPERIMENTS

被引:14
作者
GIANTURCO, FA
KUMAR, S
机构
[1] Department of Chemistry, The University of Rome, 00185 Rome, Città Universitaria
关键词
D O I
10.1016/0301-0104(95)00118-8
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
Partially decoupled quantum mechanical calculations, termed VCC-RIOS in the main text, which occur in the H-2 molecule colliding with protons are carried out for the vibrational excitation processes. A broad range of collision energies, up to 70 eV, is examined and results are compared with existing data for average energy transfer, integral cross sections and differential cross sections. A very detailed comparison with various experiments is carried out at E = 20 eV and satisfactory agreement with both experiments and earlier calculations is found for several dynamical observables. Through the present, extensive study of the higher energy behaviour of cross sections it is possible to further test the quality of one of the existing PES and to confirm the mode of behaviour for the charge-transfer channels that open up as the molecule becomes vibrationally 'hot' during collisions.
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收藏
页码:485 / 498
页数:14
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