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Based on the group theory and the theory of atomic-molecular reaction statics, the reasonable dissociation limit for the ground state (X2) of TiN molecule is derived. Optimization calculation is performed using different groups of density functional method including BP86, B3P86, B3LYP, B3PW91 with different basis sets. The results show that the BP86 method with D95V++ (d, P) basis set for nitrogen atom and 6-311++G** basis set for titanium atom is the best group for calculating the geometric structure, the vibration frequency and the dissociation energy. The potential energy curves and the relevant spectroscopic constants for the ground state of TiN are obtained by least square fitting to the Murrell-Sorbie analytical potential function. All calculation results are in good agreement with the experimental data.
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Keywords:
- BP86 /
- TiN /
- potential energy function /
- spectroscopic constants
[1] Zhu Z H 1996 Atomic and Molecular Reaction Static (Beijing: Science Press) (in Chinese) [朱正和 1996 原子分子反应静力学(北京:科学出版社)]
[2] Zhu Z H, Yu H G 1997 Molecular Structure and Molecular Potential Energy Function (Beijing: Science Press) (in Chinese) [朱正和,俞华根 1997 分子结构和势能函数(北京：科学出版社)]
[3] Grandinetti F, Vinciguerra V 2002 Lnt. J. Mass Spectrum. 216 285
[4] Wang Q M, Ren T Q, Zhu J L 2009 Acta Phys. Sin. 58 5266 (in Chinese) [王庆美,任廷琦,朱吉亮 2009 物理学报 58 5266]
[5] Zhu Z Y, Zhu Z H, Zhang L, Wang H Y, Gao T 2009 Sci. Chin. Ser. G 39 378 (in Chinese) [朱志艳,朱正和,张莉,王红艳,高涛 2009 中国科学G 39 378]
[6] 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]
[7] Morrison M A, Weiguo S 1995 Computational Methods for Electron-Molecule Collisions (New York: Plenum)
[8] Wang X H, Zhou Y C 2002 Z. Metallkd. 93 66
[9] Yashar P, Barnett S A, Rechner J 1998 J. Vac. Sci. Technol. A 16 2913
[10] Musil J, Hruby H 2000 Thin Solid Films 365 104
[11] Douglas A E, Veillette P M 1980 J. Chem. Phys. 72 5378
[12] Simard B, Niki H, Hackett P A 1990 J. Chem. Phys. 92 7012
[13] Bauschlicher C W 1983 Chem. Phys. Lett. 100 515
[14] Mattar S M 1993 J. Chem. Phys. 97 3171
[15] Huber K P, Hlerzberg G 1979 Molecular Spectra and Molecular Structure (1): Constants of Diatomic Molecular (New York: Van Nostrand Reinhold Company)
[16] Frisch M J, Trucks G W, Schlegel H B 2003 Gaussian03 (Pittsburgh: Gaussian Inc.)
[17] Murrell J N, Sorbie K S 1974 J.Chem.Soc.Faraday Trans. 2 1552
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[1] Zhu Z H 1996 Atomic and Molecular Reaction Static (Beijing: Science Press) (in Chinese) [朱正和 1996 原子分子反应静力学(北京:科学出版社)]
[2] Zhu Z H, Yu H G 1997 Molecular Structure and Molecular Potential Energy Function (Beijing: Science Press) (in Chinese) [朱正和,俞华根 1997 分子结构和势能函数(北京：科学出版社)]
[3] Grandinetti F, Vinciguerra V 2002 Lnt. J. Mass Spectrum. 216 285
[4] Wang Q M, Ren T Q, Zhu J L 2009 Acta Phys. Sin. 58 5266 (in Chinese) [王庆美,任廷琦,朱吉亮 2009 物理学报 58 5266]
[5] Zhu Z Y, Zhu Z H, Zhang L, Wang H Y, Gao T 2009 Sci. Chin. Ser. G 39 378 (in Chinese) [朱志艳,朱正和,张莉,王红艳,高涛 2009 中国科学G 39 378]
[6] 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]
[7] Morrison M A, Weiguo S 1995 Computational Methods for Electron-Molecule Collisions (New York: Plenum)
[8] Wang X H, Zhou Y C 2002 Z. Metallkd. 93 66
[9] Yashar P, Barnett S A, Rechner J 1998 J. Vac. Sci. Technol. A 16 2913
[10] Musil J, Hruby H 2000 Thin Solid Films 365 104
[11] Douglas A E, Veillette P M 1980 J. Chem. Phys. 72 5378
[12] Simard B, Niki H, Hackett P A 1990 J. Chem. Phys. 92 7012
[13] Bauschlicher C W 1983 Chem. Phys. Lett. 100 515
[14] Mattar S M 1993 J. Chem. Phys. 97 3171
[15] Huber K P, Hlerzberg G 1979 Molecular Spectra and Molecular Structure (1): Constants of Diatomic Molecular (New York: Van Nostrand Reinhold Company)
[16] Frisch M J, Trucks G W, Schlegel H B 2003 Gaussian03 (Pittsburgh: Gaussian Inc.)
[17] Murrell J N, Sorbie K S 1974 J.Chem.Soc.Faraday Trans. 2 1552
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