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BeO分子在不同方向外电场中的能量和光谱

姜明 苟富均 闫安英 张传武 苗峰

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BeO分子在不同方向外电场中的能量和光谱

姜明, 苟富均, 闫安英, 张传武, 苗峰

Energy and spectrum of BeO molecule under the electric field from different directions

Yan An-Ying, Jiang Ming, Zhang Chuan-Wu, Miao Feng, Gou Fu-Jun
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  • 用密度泛函理论, 选用B3LYP/6-311g方法优化,研究了不同方向外电场(0.0—0.05a.u.)对聚变堆第一壁材料中BeO分子的键长、总能量、电荷分布、能级、能隙和红外光谱的影响.计算结果表明,随着外电场从0.0增加到0.05a.u.,BeO分子的键长逐渐增长,总能量E逐渐降低,但能隙EG不断增大.能隙的增大表明了BeO分子在外电场中化学反应的活性减弱,分子结构在外电场中相对稳定,因此随着外电场的增加,BeO分子中的O原子与从反应堆中逃逸出来的H原
    Based on the density functional theory DFT/ B3LYP at 6-311g level, the ground states of BeO molecule are optimized. The effects of electric field on the bond length, the system energy, the charge distribution, the energy levels, the HOMO-LUMO gaps and the infrared spectrum of BeO molecule are studied. The results indicate that the bond length of BeO molecule increass,but the system energy decreases as the external electric field increases from 0.0 to 0.05 a.u. At the same time, the energy gaps between the HOMO and LUMO become separated with the increase of electric field. It shows that the structure of BeO molecule is steady under external electric field so that oxygen atom in BeO is difficult to combine with hydrogen atom escaping from the reactor.
    • 基金项目: 国家自然科学基金(批准号:10676025),国家外专局2009年度外国文教专家重点项目(批准号:Z-200903)资助的课题.
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    Lu X D, Qin Y, Ning J, Zhou T, Deng C Y, Meng C, Qiu Q, Gou F, Zhang C W, Yan Y, Jiang M 2009 Nucl. Instrum. Methods Phys. Res. B 267 3238

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    Huang D H, Wang F H, Min J, Zhu Z H 2009 Acta Phys. Sin. 58 3052 (in Chinese)[黄多辉、 王藩侯、 閔 军、朱正和 2009 物理学报 58 3052]

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    Wu D L, Cheng X L, Yang X D, Xie A D, Wan H J 2008 Acta Phys. Sin. 57 7582 (in Chinese) [伍冬兰、程新路、杨向东、谢安东、万慧军 2008 物理学报 57 7582]

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  • [1]

    Gou F, Kleyn A W, Gleeson M A 2008 Int. Rev. Phys. Chem. 27 229

    [2]

    and Molecular structure I. Spectra of Diatomic Molecules (Bejing: Science Press) p403 (in Chinese)〖赫兹堡著,王鼎昌译 1983

    [3]

    Gou F, Gleesonb M A, Kleyn A W 2006 Phys. Chem. Chem. Phys. 8 5522

    [4]

    Press) p76 (in Chinese)[郝嘉琨 2007 聚变堆材料 (北京: 化学工业出版社) 第76页]

    [5]

    Lu X, Ning J, Qin Y, Qiu Q, Zhang C W, Yan Y, Jiang M, Gou F 2009 Nucl. Instrum. Methods Phys. Res. B 267 3235

    [6]

    Lu X, Qin Y, Ning J, Zhou T, Deng C Y, Meng C, Qiu Q, Zhang C W, Yan Y, Jiang M, Gou F 2009 Nucl. Instrum. Methods Phys. Res. B 267 3242

    [7]

    Lu X D, Qin Y, Ning J, Zhou T, Deng C Y, Meng C, Qiu Q, Gou F, Zhang C W, Yan Y, Jiang M 2009 Nucl. Instrum. Methods Phys. Res. B 267 3238

    [8]

    Fu Y Z, Zhu Y B, Zhong G Q, Cheng J Q 2007 At. Energ. Sci. Technol. 41 172 (in Chinese)[傅彦彰、 朱玉宝、 钟国强、 陈珏铨. 2007 原子能科学与技术 41 172 Khakshouri S, Duffy D M 2009 Phys. Rev. B 80 035415 〖8] Hao J K. 2007 Fusion Materials (Bejing: Chemical Industry

    [9]

    Frisch M J, Trucks GW, Schegel H B 2003 Gauasian 03, Revision B03 (Pittsburgh PA: Gaussian Inc.)

    [10]

    Zhao J, Cheng X L, Yang X D, Zhu Z H 2009 Acta Phys. Sin. 58 5280 (in Chinese)[赵 俊、 程新路、 杨向东、 朱正和 2009 物理学报 58 5280]

    [11]

    Xu G L, Liu Y F, Sun J F, Zhang X Z, Zhu Z H 2007 Acta Phys. Sin. 56 5704 (in Chinese)[徐国亮、 刘玉芳、 孙金锋、 张现周、 朱正和 2007 物理学报 56 5704]

    [12]

    Huang D H, Wang F H, Min J, Zhu Z H 2009 Acta Phys. Sin. 58 3052 (in Chinese)[黄多辉、 王藩侯、 閔 军、朱正和 2009 物理学报 58 3052]

    [13]

    Wu D L, Cheng X L, Yang X D, Xie A D, Wan H J 2008 Acta Phys. Sin. 57 7582 (in Chinese) [伍冬兰、程新路、杨向东、谢安东、万慧军 2008 物理学报 57 7582]

    [14]

    Herzberg G(Translated by Wang D C)1983 Molecular Spectra

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出版历程
  • 收稿日期:  2009-11-28
  • 修回日期:  2010-01-05
  • 刊出日期:  2010-11-15

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