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溴氯甲烷分子最高占有轨道的电子动量谱学研究
引用本文:杨学峰,吴芳,单旭,严密,王克栋,薛新霞,陈向军,徐克尊.溴氯甲烷分子最高占有轨道的电子动量谱学研究[J].原子与分子物理学报,2006,23(3):393-396.
作者姓名:杨学峰  吴芳  单旭  严密  王克栋  薛新霞  陈向军  徐克尊
作者单位:中国科学技术大学近代物理系合肥微尺度物质科学国家实验室,合肥,230026
摘    要:本文首次报道了溴氯甲烷(CH2BrCl)分子在电子入射能为1200 eV 束缚能时价壳层的电离能谱和最高占有轨道的电子动量分布.实验结果与Hartree-Fock(HF)方法和密度泛函理论(DFT)计算进行了比较,表明大基组的密度泛函理论与实验符合较好.

关 键 词:(e  2e)反应  不共面对称  Hartree-Fock方法  密度泛函理论
文章编号:1000-0364(2006)03-0393-04
收稿时间:3/7/2005 12:00:00 AM
修稿时间:2005-03-07

Electron momentum spectroscopy of the highest occupied molecular orbitals of Chlorobromomethane
YANG Xu-feng,WU Fang,SHAN Xu,YAN Mi,WANG Ke-dong,XUE Xin-xia,CHEN Xiang-jun,XU Ke-zun.Electron momentum spectroscopy of the highest occupied molecular orbitals of Chlorobromomethane[J].Journal of Atomic and Molecular Physics,2006,23(3):393-396.
Authors:YANG Xu-feng  WU Fang  SHAN Xu  YAN Mi  WANG Ke-dong  XUE Xin-xia  CHEN Xiang-jun  XU Ke-zun
Institution:Hefei National laboratory of Physical Sciences at Microscale, Modem Physics Department, University of Science and Technology of China, Hefei, Anhui 230026,P.R. China
Abstract:The first measurement of the complete valence shell binding energy spectra and the electron momentum profiles of the highest occupied molecular orbitals(HOMOs) of chlorobromomethane(CH_2BrCl) at an incident energy of 1200eV plus binding energy are reported.The experimental results are compared with Hartree-Fock(HF)and density functional theory(DFT) calculations.DFT calculation employing B3LYP hybrid functional using the large-sized basis provides the best agreement with experiment.
Keywords:(e  2e)  symmetric non-coplanar  hartree-fock method  density functional theory
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