| BrCl分子近域轨道的电子动量谱学研究 |
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| 引用本文： | 单旭,陈丽清,陈向军,杨学峰,李中军,刘涛,郑延友,徐克尊.BrCl分子近域轨道的电子动量谱学研究[J].化学物理学报,2005,18(3):295-297. |
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| 作者姓名： | 单旭 陈丽清 陈向军 杨学峰 李中军 刘涛 郑延友 徐克尊 |
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| 作者单位： | 合肥微尺度物质科学国家实验室，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，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，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，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，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，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，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，中国科学技术大学近代物理系 合肥230026，合肥230026，合肥230026，合肥230026，合肥230026，合肥230026，合肥230026，合肥230026 |
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| 基金项目： | ProjectsupportedbytheNationalNaturalScienceFoundationofChina(10474090,10134010)andtheProgramforNewCenturyExcellentTalentsinUniversity. |
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| 摘 要： | Bromochlorodifluoromethane(CF2BrCl),also knownasHalon1211inindustry,isamainagent widelyusedforfiresuppressionapplicationsandhas receivedconsiderableattentionbecauseofitspotential forstratosphericozonedepletion1,2].Thedetailed informationonpropertiesofCF2BrClmoleculesuchas ionizationpotential,chemicalbondingcharacterand electrondensitydistributionofmolecularorbitals,especiallyofthefrontiermolecularorbitals,isbelieved tobeimportantforchemicalreactionandpossible molecularrecognitionaccordingt…
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| 关 键 词： | 电子动量谱学 Hartree-Fock 密度泛函理论 |
| 收稿时间： | 2005/3/16 0:00:00 |
Electron Momentum Spectroscopy of the Frontier Molecular Orbitals of CF2BrCl |
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| Shan Xu,Chen Liqing,Chen Xiangjun,Yang Xuefeng,Li Zhongjun,Liu Tao,Zheng Yanyou and Xu Kezun.Electron Momentum Spectroscopy of the Frontier Molecular Orbitals of CF2BrCl[J].Chinese Journal of Chemical Physics,2005,18(3):295-297. |
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| Authors: | Shan Xu Chen Liqing Chen Xiangjun Yang Xuefeng Li Zhongjun Liu Tao Zheng Yanyou and Xu Kezun |
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| Institution: | Shan Xu,Chen Liqing,Chen Xiangjun~**,Yang Xuefeng,Li Zhongjun,Liu Tao,Zheng Yanyou,Xu Kezun |
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| Abstract: | The frontier molecular orbitals (HOMO and NHOMO) of CF_2BrCl molecule have been firstly investigated by (e,2e) electron momentum spectroscopy. The experimental momentum profiles are compared with the theoretical profiles employing Hartree-Fock and density functional theory with 6-31G and 6-311+G(d) basis sets. Both HF and DFT calculations using 6-311+G(d) basis set can well describe the experiment, whereas those calculated using 6-31G basis set largely underestimate the experiment at the low momentum region. Furthermore, orbital electron density images show that HOMO and NHOMO have a mixed character of the bromine and chlorine lone pairs. |
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| Keywords: | Electron momentum spectroscopy Hartree-Fock Density functional theory |
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