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用Gaussian09程序包的密度泛函理论DFT方法,在BP86/6-311++g(d,p)水平上对O2, TiO和TiO2 分子进行了优化.得到该系列分子的基态电子态分别为：O2(X3g), TiO(X3g), TiO2(X1 A1), TiO2分子的稳定构型为C2v构型. 用Murrell-Sorbie势能函数对TiO和O2分子的扫描势能点进行拟合, 其扫描点都与四参数Murrell-Sorbie函数拟合曲线符合得很好,在此基础上推导出它们的光谱数据和力常数. 用多体项展开理论导出TiO2分子的全空间解析势能函数,在固定键角OTiO=110.5 的情况下, RTi-O = 0.1652 nm处存在一个深度为15.09 eV的势阱, 表明在该处易形成稳定的TiO2分子.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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[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 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 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 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 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 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 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 59 4542]
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