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The possible geometrical structures of polymerization borohydride (BH3)n(n=13) are optimized in computation, based on different methods of B3P86、B3LYP,MP2,LSDA and by combining the Dunning relevant and consistent base group cc-PVTZ. The configuration geometric parameter, the electronic structure, the vibrational frequency and spectrum of the most stable structure are obtained, and the total energy (ET), binding energy (EBT), the average binding energy (Eav), the ionization potential (EIP), the energy crack (Eg), the Fermi level (EF) and so on are also given. The results indicate that the total energy is lowest and its value is close to the reported values from B3P86 method. The ground state of the three kinds of borohydride are all singlet states, the ir electronic states respectively are 1A',1A, and 1A. The stable geometry configuration of BH3 molecule is the planar triangle, B2H6 has a symmetrical ethylene type D2h spatial structure, and between H-B produces the hydrogen bridge type with three-center double electronic key, B3H9 has a C3spatial structure, also produces a hydrogen bridge type of three-center double electronic key, but the three hydrogen bridge types are isolated from each other. Finally the infrared and the Raman spectrum, the average binding energy, the ionization potential, the energy gap, Fermi level and so on are analyzed. B2H6 is shown to be the most stable molecule in (BH3)n(n=13), the H-B bridge bond key long is longer than the terminal lond, the infrared intensity of strongest peak is a maximal value.
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Keywords:
- polymerization borohydride /
- geometrical structure /
- spectrum
[1] Liu Q L, Yue X X 2004 Journal of Xinxiang Teachers College 18 13 (in Chinese) [刘清玲、岳小欣 2004 新乡师范高等专科学校学报 18 13]
[2] [3] Chen J, Zhu M 2009 Mater Ials China 28 2 (in Chinese) [陈 军、朱 敏 2009 中国材料进展28 2]
[4] [5] Zhang J, Bai C G, Pan F S, Luo X D 2008 Ordnance Material Science and Engineering 31 90 (in Chinese) [张 静、白晨光、潘复生、罗晓东 2008 兵器材料科学与工程31 90]
[6] [7] Xiao X Z 2008 A D.Ph. Dissertation (Zhejiang University)(in Chinese) [肖学章 2008 博士学位论文(浙江大学)]
[8] [9] Hou Y Q, Zhang X D, Jiang Z Y 2010 Aata Phys. Sin. 59 5667 (in Chinese) [侯榆青、张小东、姜振益 2010 物理学报 59 5667] 〖6] Yan S Y, Ma M Z, Zhu Z H 2005 Aata Phys. Sin. 54 3106 (in Chinese) [阎世英、马美仲、朱正和2005 物理学报 54 3106]
[10] [11] [12] Sidgwick N V 1927 The Electronic Theory of Valency (Oxford: Clarendon Press)
[13] [14] Dilthey W Z 1921 Angew. Chem. 34 596
[15] Lemi T 2003 Journal of Molecular Structure (Theochem) 629 279
[16] [17] [18] Wu H S, Pan D K, Zhou W L, Liu Y L 1996 Acta Chim. Sin. 54 638 (in Chinese) [武海顺、潘道皑、周伟良、刘元隆1996 化学学报 54 638]
[19] Sheng X H, Zhu Z H, Gao T, Luo S Z 2006 Aata Phys. Sin. 55 3420 (in Chinese) [谌晓洪、朱正和、罗顺忠 2006 物理学报 55 3420]
[20] [21] [22] Mao H P, Wang H Y, Ni Y, Xu G L, Ma M Z, Zhu Z H, Tang Y J 2004 Aata Phys. Sin. 53 1766 (in Chinese) [毛华平、王红艳、倪羽、徐国亮、马美仲、朱正和、唐永建 2004 物理学报 53 1766]
[23] Brian J D, Liang C X, Henry F S III 1991 J. Am. Chem. Soc. 113 2884
[24] [25] Hamilton W C 1956 Proc. Roy. Soc. (London) A 235 359
[26] [27] Yamazaki M 1957 Chem. Phys. 27 1401
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[1] Liu Q L, Yue X X 2004 Journal of Xinxiang Teachers College 18 13 (in Chinese) [刘清玲、岳小欣 2004 新乡师范高等专科学校学报 18 13]
[2] [3] Chen J, Zhu M 2009 Mater Ials China 28 2 (in Chinese) [陈 军、朱 敏 2009 中国材料进展28 2]
[4] [5] Zhang J, Bai C G, Pan F S, Luo X D 2008 Ordnance Material Science and Engineering 31 90 (in Chinese) [张 静、白晨光、潘复生、罗晓东 2008 兵器材料科学与工程31 90]
[6] [7] Xiao X Z 2008 A D.Ph. Dissertation (Zhejiang University)(in Chinese) [肖学章 2008 博士学位论文(浙江大学)]
[8] [9] Hou Y Q, Zhang X D, Jiang Z Y 2010 Aata Phys. Sin. 59 5667 (in Chinese) [侯榆青、张小东、姜振益 2010 物理学报 59 5667] 〖6] Yan S Y, Ma M Z, Zhu Z H 2005 Aata Phys. Sin. 54 3106 (in Chinese) [阎世英、马美仲、朱正和2005 物理学报 54 3106]
[10] [11] [12] Sidgwick N V 1927 The Electronic Theory of Valency (Oxford: Clarendon Press)
[13] [14] Dilthey W Z 1921 Angew. Chem. 34 596
[15] Lemi T 2003 Journal of Molecular Structure (Theochem) 629 279
[16] [17] [18] Wu H S, Pan D K, Zhou W L, Liu Y L 1996 Acta Chim. Sin. 54 638 (in Chinese) [武海顺、潘道皑、周伟良、刘元隆1996 化学学报 54 638]
[19] Sheng X H, Zhu Z H, Gao T, Luo S Z 2006 Aata Phys. Sin. 55 3420 (in Chinese) [谌晓洪、朱正和、罗顺忠 2006 物理学报 55 3420]
[20] [21] [22] Mao H P, Wang H Y, Ni Y, Xu G L, Ma M Z, Zhu Z H, Tang Y J 2004 Aata Phys. Sin. 53 1766 (in Chinese) [毛华平、王红艳、倪羽、徐国亮、马美仲、朱正和、唐永建 2004 物理学报 53 1766]
[23] Brian J D, Liang C X, Henry F S III 1991 J. Am. Chem. Soc. 113 2884
[24] [25] Hamilton W C 1956 Proc. Roy. Soc. (London) A 235 359
[26] [27] Yamazaki M 1957 Chem. Phys. 27 1401
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