| TiO,O2 和TiO2的分析势能函数及光谱研究 |
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| 引用本文： | 谌晓洪,蒋燕,刘议蓉,王玲,杜泉,王红艳.TiO,O2 和TiO2的分析势能函数及光谱研究[J].物理学报,2012,61(1):13101-013101. |
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| 作者姓名： | 谌晓洪 蒋燕 刘议蓉 王玲 杜泉 王红艳 |
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| 作者单位： | 1. 西华大学先进计算研究中心, 成都 610039;
2. 西华大学物理与化学学院, 成都 610039;
3. 西南交通大学理学院, 成都 610031 |
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| 基金项目： | 国家自然科学基金(批准号：10974161)、四川省科技厅科技支撑计划(批准号：2009GZ0237) 和四川省教育厅重点实验室基金(批准号：10ZX012)资助的课题. |
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| 摘 要： | 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(X3Σg), TiO(X3Πg), 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.
关键词：
TiO
2和TiO2')" href="#">O2和TiO2
密度泛函理论
势能函数
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| 关 键 词： | TiO O2和TiO2 密度泛函理论 势能函数 |
| 收稿时间： | 2011-01-17 |
| 修稿时间： | 3/3/2011 12:00:00 AM |
Structure and analytic potential energy function of the molecules TiO, O2 and TiO2 |
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| Chen Xiao-Hong,Jiang Yan,Li Yi-Rong,Wang Ling,Du Quan and Wang Hong-Yan.Structure and analytic potential energy function of the molecules TiO, O2 and TiO2[J].Acta Physica Sinica,2012,61(1):13101-013101. |
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| Authors: | Chen Xiao-Hong Jiang Yan Li Yi-Rong Wang Ling Du Quan and Wang Hong-Yan |
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| Institution: | Research Center for Advanced Computation, Xihua University, Chengdu 610039, China;School of Physics and Chemistry, Xihua University, Chengdu 610039, China;Research Center for Advanced Computation, Xihua University, Chengdu 610039, China;Research Center for Advanced Computation, Xihua University, Chengdu 610039, China;Research Center for Advanced Computation, Xihua University, Chengdu 610039, China;Research Center for Advanced Computation, Xihua University, Chengdu 610039, China;School of Physics and Chemistry, Xihua University, Chengdu 610039, China;School of Physics, South-west Jiaotong University, Chengdu 610031, China |
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| Abstract: | 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（X3Σg）,TiO（X3Πg） 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 fourparameter 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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