| AgO分子基态势能函数研究 |
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| 引用本文： | 涂朴.AgO分子基态势能函数研究[J].科技信息,2012(13):178-179. |
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| 作者姓名： | 涂朴 |
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| 作者单位： | 四川文理学院物理与工程技术系,四川达州635000 |
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| 基金项目： | 云南省教育厅科学研究基金项目（09J0025）; 四川省教育厅自然科学基金项目（08ZA134） |
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| 摘 要： | 本文采用LanL2DZ为基函数,分别采用Hatree-Fock、B3LYP和B3PW91理论对AgO分子基态势能进行了数值计算。同时使用Murrell-Sorbie函数进行拟合,根据拟合的结果计算出了AgO基态分子相对应的光谱数据。通过对不同方法计算的结果与实验值进行了对比,发现B3PW91/LanL2DZ计算的结果更接近于实验数据。
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| 关 键 词： | 势能函数 基态 AgO 光谱常数 |
Study on the Potential Energy Function for the Ground State of AgO Molecule |
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| TU Pu.Study on the Potential Energy Function for the Ground State of AgO Molecule[J].Science,2012(13):178-179. |
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| Authors: | TU Pu |
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| Institution: | TU Pu(Department of Physics and Engineering Technology,Sichuan University of Arts and Science,Dazhou Sichuan,635000,China) |
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| Abstract: | In this article,the HF/LanL2DZ,B3LYP/LanL2DZ,and B3PW91/LanL2DZ methods have been used to calculate the potential energy of the ground state AgO Molecule.And then use the Murrell-Sorbie function fitting the AgO Molecule＇s potential function parameters.Meanwhile,the spectrum data corresponding to the ground state AgO Molecule are also obtained.According to the results,the calculation by B3PW91/LanL2DZ method is close to the experimental data. |
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| Keywords: | Potential energy function Ground state AgO Spectrum data |
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