物理学报Issue(6)：1-8,8.DOI:10.7498/aps.64.063401
在动量空间讨论二氯乙烯的同分异构性∗
Investigation of the isomerism of dichloro ethylene in momentum space
摘要
Abstract
The geometric parameters are optimized at the B3LYP and CI levels under the constraints of the C2v , C2v and C2h symmetry point groups for the three isomers of dichloroethylene. The theoretical two-dimensional electron mo-mentum distributions and momentum profiles of four core orbitals for iso-dichloroethylene, cis-dichloroethylene and trans-dichloroethylene are calculated by non-relativistic density functional method. Comparing the electron distribu-tions in position and momentum space of these orbitals, it is found that the interference effects, which do not exit in position space, appear and produce the evident periodical multipeaked momentum distributions in momentum space. The distances between atoms and the alignments of molecular axes for these three isomers can be obtained by computing their values of period and the axis directions of period, respectively.关键词
二氯乙烯/(e,2e)反应/芯轨道/同分异构体Key words
dichloroethylene/(e,2e) reaction/core orbital/isomer引用本文复制引用
黄艳茹,任欢,宋见..在动量空间讨论二氯乙烯的同分异构性∗[J].物理学报,2015,(6):1-8,8.基金项目
国家自然科学基金青年科学基金(批准号:11404154)和辽宁省教育厅一般项目(批准号：L2013149)资助的课题.* Project supported by the Young Scientists Fund of the National Natural Science Foundation of China (Grant No.11404154) and the Scientific Research Fundation of the Education Department of Liaoning Province, China (Grant No. L2013149) （批准号:11404154）
