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Quadratic configuration interaction (QCISD) method has been used to optimize the possible ground state structures of MgB and MgB2 by the 6-311G and 6-311++G(df) basis sets. The potential energy functions of MgB2 have been derived from the many-body expansion theory. The potential energy functions describe correctly the configurations and the dissociation energies of the two ground-state molecules. Molecular reaction kinetics of B+MgB and Mg+BB based on the potential energy functions is discussed briefly, which is successfully used for describing molecular reaction dynamics.
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Keywords:
- MgB /
- MgB2 /
- molecular structure /
- potential energy function
[1] Bud’ko S L, Lapertot G, Petrovic C, Cunningham C E 2001 Phys. Rev. Lett. 86 1877
[2] Hirsch J E, Marsiglio F 2001 Phys. Rev. B 64 144523
[3] Kortus J, Mazin I I, Belashchenko K D 2001 Phys. Rev. Lett. 86 4656
[4] Lorenz B, Meng R L, Chu C W 2001 Phys. Rev. B 64 12507
[5] Schmidt H, Zasadzinski J F, Gray K E, Hinks D G 2001 Phys. Rev. B 63 220504
[6] Nagamatsu J, Nakagawa N 2001 Nature 410 63
[7] Yang C L, Zhang X, Han K L 2004 J. Mol. Stru. (Theochem) 677 11
[8] Chen Y H, Zhang C R, Ma J 2006 Acta Phys. Sin. 55 171 (in Chinese)[陈玉红、张材荣、马 军2006 55 171]
[9] Li Q, Liu B T, Hu Y F, Chen J 2006 Phys. Rev. Lett. 96 167003
[10] Liu Y F, Han X Q, Lü G S, Sun J F 2007 Acta Phys. Sin. 56 4412 (in Chinese)[刘玉芳、韩晓琴、吕广申、孙金锋 2007 56 4412]
[11] Dupuis M, Liu J 1978 Chem. Phys. 68 2902
[12] Zhu Z H 1996 Atomic and Molecular Reaction Statics(Beijing: Science Press)(in Chinese) [朱正和1996原子与分子反应静 力学(北京:科学出版社)] 〖13] Zhu Z H, Yu H G 1997 Molecular Structure and Potentical Energy Function(Beijing: Science Press) (in Chinese) [朱正和、俞华根1997分子结构与势能函数(北京:科学出版社)]
[13] Ni Y, Jiang G, Zhu Z H 2004 Acta Phys. Chim. Sin. 20 1380 (in Chinese)[倪 羽、蒋 刚、朱正和2004物理化学学报 20 1380]
[14] Hisatomo H 2002 Physica C 378 18
[15] Sun J F, Wang J M, Shi D H, Zhang J C 2006 Acta Phys. Sin. 55 4490 (in Chinese) [孙金锋、王杰敏、施德恒、张计才 2006 55 4490]
[16] Zhu Y, Jiang G, Fang F, Zhu Z H 2006 Acta Phys. Chim. Sin. 22 538 (in Chinese)[朱 瑜、蒋 刚、方 芳、朱正和 2006物理化学学报 22 538]
[17] Jiang L J, Liu Y F, Liu Z Z, Han X Q 2009 Acta Phys. Sin. 58 0201 (in Chinese)[蒋利娟、刘玉芳、刘振中、韩晓琴2009 58 0201]
[18] 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 58 5280]
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[1] Bud’ko S L, Lapertot G, Petrovic C, Cunningham C E 2001 Phys. Rev. Lett. 86 1877
[2] Hirsch J E, Marsiglio F 2001 Phys. Rev. B 64 144523
[3] Kortus J, Mazin I I, Belashchenko K D 2001 Phys. Rev. Lett. 86 4656
[4] Lorenz B, Meng R L, Chu C W 2001 Phys. Rev. B 64 12507
[5] Schmidt H, Zasadzinski J F, Gray K E, Hinks D G 2001 Phys. Rev. B 63 220504
[6] Nagamatsu J, Nakagawa N 2001 Nature 410 63
[7] Yang C L, Zhang X, Han K L 2004 J. Mol. Stru. (Theochem) 677 11
[8] Chen Y H, Zhang C R, Ma J 2006 Acta Phys. Sin. 55 171 (in Chinese)[陈玉红、张材荣、马 军2006 55 171]
[9] Li Q, Liu B T, Hu Y F, Chen J 2006 Phys. Rev. Lett. 96 167003
[10] Liu Y F, Han X Q, Lü G S, Sun J F 2007 Acta Phys. Sin. 56 4412 (in Chinese)[刘玉芳、韩晓琴、吕广申、孙金锋 2007 56 4412]
[11] Dupuis M, Liu J 1978 Chem. Phys. 68 2902
[12] Zhu Z H 1996 Atomic and Molecular Reaction Statics(Beijing: Science Press)(in Chinese) [朱正和1996原子与分子反应静 力学(北京:科学出版社)] 〖13] Zhu Z H, Yu H G 1997 Molecular Structure and Potentical Energy Function(Beijing: Science Press) (in Chinese) [朱正和、俞华根1997分子结构与势能函数(北京:科学出版社)]
[13] Ni Y, Jiang G, Zhu Z H 2004 Acta Phys. Chim. Sin. 20 1380 (in Chinese)[倪 羽、蒋 刚、朱正和2004物理化学学报 20 1380]
[14] Hisatomo H 2002 Physica C 378 18
[15] Sun J F, Wang J M, Shi D H, Zhang J C 2006 Acta Phys. Sin. 55 4490 (in Chinese) [孙金锋、王杰敏、施德恒、张计才 2006 55 4490]
[16] Zhu Y, Jiang G, Fang F, Zhu Z H 2006 Acta Phys. Chim. Sin. 22 538 (in Chinese)[朱 瑜、蒋 刚、方 芳、朱正和 2006物理化学学报 22 538]
[17] Jiang L J, Liu Y F, Liu Z Z, Han X Q 2009 Acta Phys. Sin. 58 0201 (in Chinese)[蒋利娟、刘玉芳、刘振中、韩晓琴2009 58 0201]
[18] 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 58 5280]
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