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Based on the theory of atomic and molecular statics, the reasonable dissociation limit for the ground state of TiO is derived.The structural optimization and the frequence analysis for the ground state (X3Δr) of TiO molecule are performed using different density functional theory methods or MP2, MP4 methods with the different basis sets. By comparison with the above calculation results, the conclusion is obtained that the B3LYP method with 6-311+G basis set for O atom and 6-311+ +G** basis set for Ti atom is the most suitable for the geometric structure, vibrational frequence and dissociation energy calculation. The analytical potential energy curve for the ground state (X3Δr) of TiO molecule is scanned using the chosen method, and then fitted to the Murrell-Sortie function using least squares fitting. Finally the spectroscopic constants related to the analytical potential energy function are calculated. All calculation results are in good agreement with the experimental data.
[1] Skinner B, Johnston H L, Beckett C 1954 Titanium and Its Compounds (Ohio: Columbus)
[2] Merer A J 1989 Ann. Rev. Phys. Chem. 40 407
[3] Martev I N 2000 Vacuum 58 327
[4] Wu H, Wang L S 1997 J. Chem. Phys. 107 8221
[5] Walsh M B, King R A 1999 J. Chem. Phys. 110 5224
[6] Reddy R R, Ahammed Y N, Gopal K R, Azeem P A, Rao T V R 2000 J. Quant. Spectrosc. Radiat. Trans. 66 501
[7] Kobayashi K, Hall G E, Muckerman J T, Sears T J, Merer A J 2002 J. Mol. Spectrosc. 212 133
[8] 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)]
[9] Grandinetti F, Vinciguerra V 2002 Int. J. Mass Spectrum. 216 285
[10] Hirst D M 2001 J. Chem. Phys. 115 9320
[11] Horst M A, Schatz G C, Harding L B 1996 J. Chem. Phys. 105 558
[12] Huber K P, Hlerzberg G 1979 Molecular Spectra and Molecular Structure (Ⅳ): Constants of Diatomic Molecular (New York: Van Nostrand Reinhold Company)
[13] Zhu Z H 1996 Atomic and Molecular Reaction Statics (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)]
[14] Yan S Y 2006 Acta Phys. Sin. 55 3408(in Chinese)[阎世英 2006 55 3408]
[15] Murrell J N, Sorbie K S 1974 J. Chem. Soc. Faraday Trans. 2 1552
[16] 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 56 5704]
[17] Luo D L,Sun Y,Zhu Z H 2001 Acta Phys. Sin. 50 1896 (in Chinese) [罗德礼、孙 颖、朱正和 2001 50 1896]
[18] 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 58 5266]
[19] Wu D L,Cheng X L,Yang X D,Xie A D,Ruan W,Yu X G,Wan H J 2007 Chin. Phys. 16 1290
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[1] Skinner B, Johnston H L, Beckett C 1954 Titanium and Its Compounds (Ohio: Columbus)
[2] Merer A J 1989 Ann. Rev. Phys. Chem. 40 407
[3] Martev I N 2000 Vacuum 58 327
[4] Wu H, Wang L S 1997 J. Chem. Phys. 107 8221
[5] Walsh M B, King R A 1999 J. Chem. Phys. 110 5224
[6] Reddy R R, Ahammed Y N, Gopal K R, Azeem P A, Rao T V R 2000 J. Quant. Spectrosc. Radiat. Trans. 66 501
[7] Kobayashi K, Hall G E, Muckerman J T, Sears T J, Merer A J 2002 J. Mol. Spectrosc. 212 133
[8] 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)]
[9] Grandinetti F, Vinciguerra V 2002 Int. J. Mass Spectrum. 216 285
[10] Hirst D M 2001 J. Chem. Phys. 115 9320
[11] Horst M A, Schatz G C, Harding L B 1996 J. Chem. Phys. 105 558
[12] Huber K P, Hlerzberg G 1979 Molecular Spectra and Molecular Structure (Ⅳ): Constants of Diatomic Molecular (New York: Van Nostrand Reinhold Company)
[13] Zhu Z H 1996 Atomic and Molecular Reaction Statics (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)]
[14] Yan S Y 2006 Acta Phys. Sin. 55 3408(in Chinese)[阎世英 2006 55 3408]
[15] Murrell J N, Sorbie K S 1974 J. Chem. Soc. Faraday Trans. 2 1552
[16] 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 56 5704]
[17] Luo D L,Sun Y,Zhu Z H 2001 Acta Phys. Sin. 50 1896 (in Chinese) [罗德礼、孙 颖、朱正和 2001 50 1896]
[18] 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 58 5266]
[19] Wu D L,Cheng X L,Yang X D,Xie A D,Ruan W,Yu X G,Wan H J 2007 Chin. Phys. 16 1290
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