TIME-DEPENDENT WAVEPACKET STUDY OF THE COLLINEAR REACTION HE+H-2(+)-]HEH++H

被引:33
作者
BALAKRISHNAN, N [1 ]
SATHYAMURTHY, N [1 ]
机构
[1] INDIAN INST TECHNOL,DEPT CHEM,KANPUR 208016,UTTAR PRADESH,INDIA
关键词
D O I
10.1016/0009-2614(95)00514-5
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
State-selected reaction probabilities for the collinear reaction He + H-2(+)(upsilon) --> HeH+ + H have been computed for upsilon = 0-4 over a wide range of energies (to the dissociation limit), using the time-dependent wavepacket approach via time-energy mapping of the reactive flux. The results reproduce quantitatively the narrow reactive scattering resonances observed in earlier time-independent quantum mechanical results of Sakimoto and Onda [Chem. Phys. Letters 226 (1994) 227] thus demonstrating the viability and reliability of the method for such systems.
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页码:119 / 124
页数:6
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