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Experimental and Theoretical Differential Cross Sections for a Four-Atom Reaction: HD + OH → H2O + D

wenjie99 添加于 2011/7/27 15:06:11  2268次阅读 | 0次推荐 | 0个评论

Quantum dynamical theories have progressed to the stage in which state-to-state differential cross sections can now be routinelycomputed with high accuracy for three-atom systems since the first such calculation was carried out more than 30 years agofor the H + H2 system. For reactions beyond three atoms, however, highly accurate quantum dynamical calculations of differential cross sectionshave not been feasible. We have recently developed a quantum wave packet method to compute full-dimensional differential crosssections for four-atom reactions. Here, we report benchmark calculations carried out for the prototypical HD + OH → H2O + D reaction on an accurate potential energy surface that yield differential cross sections in excellent agreement withthose from a high-resolution, crossed–molecular beam experiment.

作 者:Xiao, Chunlei; Xu, Xin; Liu, Shu; Wang, Tao; Dong, Wenrui; Yang, Tiangang; Sun, Zhigang; Dai, Dongxu; Xu, Xin; Zhang, Dong H.; Yang, Xueming
期刊名称: Science
期卷页: 07/22/2011 第333卷 第6041期 440~页
学科领域:化学科学 » 分析化学 » 化学计量学与化学信息学
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原文链接:http://www.sciencemag.org/content/333/6041/440.abstract?sid=aeefb6a0-aef9-4d8b-8a7e-ffb256f54c01
DOI: 10.1126/science.1205770
ISBN: 0036-8075
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