绝热振动对正己烷电子动量谱影响的研究  

Influence of Adiabatic Vibration on the Electron Momentum Spectroscopy of N-hexane

作　　者：王超 马晓光 WANG Chao;MA Xiaoguang(School of Physics and Optoelectronic Engineering,Ludong University,Yantai 264039,China)

机构地区：[1]鲁东大学物理与光电工程学院,山东烟台264039

出　　处：《鲁东大学学报（自然科学版）》2020年第2期121-124,共4页Journal of Ludong University:Natural Science Edition

基　　金：国家自然科学基金项目(11674145)。

摘　　要：用量子力学的方法,计算研究了正构烷烃正己烷分子在绝热振动影响前后的电子动量谱,由轨道组态成分的变化分析了绝热振动对正己烷电子动量谱的具体影响.从外价轨道、内价轨道和芯轨道三个方面,开展了分类研究,并对单一一种振动模式下的电子动量谱进行了详细的理论分析.结果表明,绝热近似引起的振动效应对轨道的电子动量分布有着不可忽视的影响,并进一步证实了芯轨道会受到绝热振动强烈的影响.在正己烷分子中,尤其是甲基和亚甲基的摇摆振动与非对称伸缩振动,以及亚甲基对称伸缩振动对芯电子影响显著.By using the method of quantum mechanics,the electron momentum spectroscopy of n-hexane molecules in n-alkane before and after the adiabatic vibration is calculated.From the three aspects of outer valence orbitals,inner valence orbitals and core orbitals,the classification research is carried out,and the electron momentum spectroscopy under a single vibration mode is calculated in detail.The results show that the vibration effects caused by the adiabatic approximation have a significant influence on the electron momentum distribution of the orbital.And it is further proved that the core orbital is strongly affected by the adiabatic vibration.In n-hexane molecules,this effect is especially reflected in the swing vibration and asymmetric stretching vibration of methyl and methylene,as well as methylene symmetric stretching vibration.

关 键 词：绝热振动 正己烷 电子动量谱 

分 类 号：O231[理学—运筹学与控制论] TP13[理学—数学]