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The molecular structures of ground state O2,TiO and TiO2 are calculated on the level of BP86/6-311++g(d, p) using density function theory method in Gaussian09 programs. The results show that the electron states of the ground states of the molecules respectively are O2(X3g),TiO(X3g) and TiO2(X1 A1).The stable structure of TiO2 molecule is of C2v symmetry. Each potential energy curve is obtained via scanning the single point energies of TiO and O2, which match well with those fitted with the four-parameter Murrell-Sorbie Function,according to which spectral data and force constants are deduced. The whole special analytical potential energy function of TiO2 is derived from the many-body expansion theory. And there exists a potential trap of 15.09 eV depth at 0.1652 nm (RTi-O) when the OTiO angle is fixed at 110.5, which suggests that a stable TiO2 molecule could be formed easily.
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Keywords:
- TiO /
- O2 /
- TiO2 density function theory /
- potential energy function
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[2] Plez B 1998 Astron. Astrophys. 337 495
[3] Schiavon R P, Barbuy B 2000 J. Astrophys. 532 453
[4] Allard F, Hauschildt P H, Schwenke D 2000 J. Astrophys. 540 1005
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[16] 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 物理学报 55 4490]
[17] Yang Z J, Gao Q H, Guo Y D, Cheng X L,Zhu Z H, Yang X D 2007 Acta Phys. Sin. 56 5723 (in Chinese) [杨则金,高清河,郭云东,程新路,朱正和,杨向东 2007 物理学报 56 5723]
[18] RuanW, Hu Q L, Xie A D, Yu X G, LuoWL, Zhu Z H 2009 Acta Phys. Sin. 58 8188 (in Chinese) [阮文,胡强林,谢安东,余晓光,罗文浪,朱正和 2009 物理学报 58 8188]
[19] Shi D H, Liu H, Sun J F, Zhu Z L, Liu Y F 2010 Acta Phys. Sin. 59 227 (in Chinese) [施德恒,刘慧,孙金锋,朱遵略,刘玉芳 2010 物理学报 59 227]
[20] Han X Q, Jiang L J, Liu Y F 2010 Acta Phys. Sin. 59 4542 (in Chinese) [韩晓琴,蒋利娟,刘玉芳 2010 物理学报 59 4542]
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[1] Jorgensen U G 1994 J. Astrophys. 284 179
[2] Plez B 1998 Astron. Astrophys. 337 495
[3] Schiavon R P, Barbuy B 2000 J. Astrophys. 532 453
[4] Allard F, Hauschildt P H, Schwenke D 2000 J. Astrophys. 540 1005
[5] Namiki K C, Hiroshi M, Haruhiko I 2003 Chem. Phys. Lett. 370 62
[6] Fujishima A, Honda K 1972 Nature 238 37
[7] Chen M L , Zhang F J,Wu Y C 2009 New Carbon Mat. 24 159 (in Chinese) [陈明亮,张峰君,吴沅春 2009 新型碳材料 24 159]
[8] Sun F Y, Wu M 1998 Chin. J. Cata. 19 121 (in Chinese) [孙奉玉,吴鸣 1998 催化学报 19 121]
[9] 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 分子结构与分子势能函数(北京: 科学出版社)]
[10] Reddy R R, Nazeer A Y, Gopal K R, Azeem P A, Rao T V R 2000 J. Quant. Spec. Radia. Trans. 66 501
[11] Irkura K K 2007 J. Phys. Chem. 36 389
[12] Milone A, Barbuy B 1994 Astron. Astrophys. Suppl. 108 449
[13] 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)]
[14] Du Q, Wang L, Shen X H, Gao T 2006 Acta Phys. Sin. 55 6308 (in Chinese) [杜泉,王玲,谌晓洪,高涛 2006 物理学报 55 6308]
[15] Zhu J L, Ren T Q, Wang Q M 2009 Acta Phys. Sin. 58 3047 (in Chinese) [朱吉亮,任廷琦,王庆美 2009 物理学报 58 3047]
[16] 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 物理学报 55 4490]
[17] Yang Z J, Gao Q H, Guo Y D, Cheng X L,Zhu Z H, Yang X D 2007 Acta Phys. Sin. 56 5723 (in Chinese) [杨则金,高清河,郭云东,程新路,朱正和,杨向东 2007 物理学报 56 5723]
[18] RuanW, Hu Q L, Xie A D, Yu X G, LuoWL, Zhu Z H 2009 Acta Phys. Sin. 58 8188 (in Chinese) [阮文,胡强林,谢安东,余晓光,罗文浪,朱正和 2009 物理学报 58 8188]
[19] Shi D H, Liu H, Sun J F, Zhu Z L, Liu Y F 2010 Acta Phys. Sin. 59 227 (in Chinese) [施德恒,刘慧,孙金锋,朱遵略,刘玉芳 2010 物理学报 59 227]
[20] Han X Q, Jiang L J, Liu Y F 2010 Acta Phys. Sin. 59 4542 (in Chinese) [韩晓琴,蒋利娟,刘玉芳 2010 物理学报 59 4542]
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