Experimental and Theoretical Studies of the Reactions of Excited Calcium Atoms with Ethyl andn-Propyl Bromides
Experimental and Theoretical Studies of the Reactions of Excited Calcium Atoms with Ethyl andn-Propyl Bromides
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DOI：
10.1021/jp002181x
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发表时间：
2001-04
影响因子：
2.9
通讯作者：
Keli Han;Li Zhang;Xu Da-li;G. He;N. Lou
中科院分区：
文献类型：
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作者：
Keli Han;Li Zhang;Xu Da-li;G. He;N. Lou
为了研究ca（p-1(1)）与c2h5br和n-c3h7br反应时，ca（p-1(1)）的轨道排列对产物排列的影响，我们采用激光诱导化学发光的方法，在单碰撞条件下探测了ca（p-1(1)）与c2h5br和n-c3h7br反应的cabr-(b（2)sigma(+)）产物的旋转排列。对于ca(p-1(1)) + c2h5br反应，当激光偏振矢量平行于ca束时，相对于激光偏振矢量垂直于ca束但存在明显的误差条重叠时，cabr(b（2)sigma(+)）产物的旋向似乎更强。而对于ca(p-1(1)) + n-c3h7br反应，当改变ca（p-1(1)）原子轨道排列时，产物的旋转排列无统计学差异。[p2((j)]除以cap的值。随着碳数的增加，(k)的负能量变得更小，这可能是由于质量因子和势能表面的差异。基于leps势能面（pes）的准经典轨迹（qct）被用来解释实验结果。
To study the effect of the orbital alignment of ca(p-1(1)) on the product alignment, we have probed the cabr-(b(2)sigma (+)) product rotational alignments in the reactions of ca(p-1(1)) with c2h5br and n-c3h7br by means of laser-induced chemiluminescence under single-collision conditions in a beam-gas arrangement. when the laser polarization vector is parallel to the ca beam for the reaction ca(p-1(1)) + c2h5br, the rotation of the cabr(b(2)sigma (+)) product seems to be more strongly aligned in comparison with that when the laser polarization vector is perpendicular to the ca beam but when there is significant overlapping of error bars. however, for the reaction ca(p-1(1)) + n-c3h7br, there is no statistical difference in the product rotational alignment when the ca(p-1(1)) atomic orbital alignment is changed. the values of [p2((j) over cap .(k) over cap)] become less negative as the number of carbons is increased, which is probably attributed to the differences in the mass factors and potential energy surfaces. quasiclassical trajectory (qct) based on a leps potential energy surface (pes) has been employed to interpret the experimental results.