<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Hsiao, M.-K.</style></author><author><style face="normal" font="default" size="100%">Lin, K.-C.</style></author><author><style face="normal" font="default" size="100%">Hung, Y.-M.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Quasiclassical trajectory calculations for Li(22PJ) H2 → LiH(X1) H: Influence by vibrational excitation and translational energy</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Chemical Physics</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Ab initio potential energy surface</style></keyword><keyword><style  face="normal" font="default" size="100%">Additional reactions</style></keyword><keyword><style  face="normal" font="default" size="100%">Collision energies</style></keyword><keyword><style  face="normal" font="default" size="100%">Endothermic reactions</style></keyword><keyword><style  face="normal" font="default" size="100%">Energy functions</style></keyword><keyword><style  face="normal" font="default" size="100%">Excess energy</style></keyword><keyword><style  face="normal" font="default" size="100%">Excited states</style></keyword><keyword><style  face="normal" font="default" size="100%">Experimental measurements</style></keyword><keyword><style  face="normal" font="default" size="100%">Lithium alloys</style></keyword><keyword><style  face="normal" font="default" size="100%">Quantum chemistry</style></keyword><keyword><style  face="normal" font="default" size="100%">Quasiclassical trajectory calculations</style></keyword><keyword><style  face="normal" font="default" size="100%">Reaction cross-sections</style></keyword><keyword><style  face="normal" font="default" size="100%">Rotational distributions</style></keyword><keyword><style  face="normal" font="default" size="100%">Trajectories</style></keyword><keyword><style  face="normal" font="default" size="100%">Trajectory analysis</style></keyword><keyword><style  face="normal" font="default" size="100%">Transition probabilities</style></keyword><keyword><style  face="normal" font="default" size="100%">Translational energy</style></keyword><keyword><style  face="normal" font="default" size="100%">Vibrational energies</style></keyword><keyword><style  face="normal" font="default" size="100%">Vibrational excitation</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2011</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://www.scopus.com/inward/record.uri?eid=2-s2.0-79551642554&amp;doi=10.1063%2f1.3519801&amp;partnerID=40&amp;md5=32f8502b18952ac27c7881f55a2648f2</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">3</style></number><volume><style face="normal" font="default" size="100%">134</style></volume><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Ab initio potential energy surfaces and the corresponding analytical energy functions of the ground 1A′ and excited 2A′ states for the Li(22P) plus H2 reaction are constructed. Quasiclassical trajectory calculations on the fitted energy functions are performed to characterize the reactions of Li(22P) with H2(v 0, j 1) and H2(v 1, j 1) as well as the reaction when the vibrational energy is replaced by collision energy. For simplicity, the transition probability is assumed to be unity when the trajectories go through the crossing seam region and change to the lower surface. The calculated rotational distributions of LiH(v 0) for both H2(v 0, j 1) and H2(v 1, j 1) reactions are single-peaked with the maximum population at j′ 7, consistent with the previous observation. The vibrational excitation of H2(v 1) may enhance the reaction cross section of LiH(v′ 0) by about 200 times, as compared to a result of 93-107 reported in the experimental measurements. In contrast, the enhancement is 3.1, if the same amount of energy is deposited in the translational states. This endothermic reaction can be considered as an analog of late barrier. According to the trajectory analysis, the vibrational excitation enlarges the H-H distance in the entrance channel to facilitate the reaction, but the excess energy may not open up additional reaction configuration. © 2011 American Institute of Physics.&lt;/p&gt;
</style></abstract><notes><style face="normal" font="default" size="100%">&lt;p&gt;cited By 10&lt;/p&gt;
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