| Gaussian软件在H2分子的结构和价键理论教学中的应用 |
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| 引用本文： | 赵一丹,廖奕.Gaussian软件在H2分子的结构和价键理论教学中的应用[J].首都师范大学学报(自然科学版),2011(Z1):53-55,65. |
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| 作者姓名： | 赵一丹 廖奕 |
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| 作者单位： | 首都师范大学化学系; |
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| 摘 要： | 价键法解H2的结构是结构化学教学中的一个重要内容,本文通过借助Gaussian软件对H2分子进行了势能面扫描,描绘了其能量曲线,并且比较了价键法(VB)和分子轨道法(MO)计算得到的电子云分布,将复杂的线性变分法解波函数简单化,增加了课堂生动性,提高了教学质量.
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| 关 键 词： | Gaussian 氢分子结构 价键法 |
Application of Gaussian in Teaching of Molecular Structure of Hydrogen and Valence Bond Theory |
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| Zhao Yidan Liao Yi.Application of Gaussian in Teaching of Molecular Structure of Hydrogen and Valence Bond Theory[J].Journal of Capital Normal University(Natural Science Edition),2011(Z1):53-55,65. |
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| Authors: | Zhao Yidan Liao Yi |
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| Institution: | Zhao Yidan Liao Yi(Department of Chemistry,Capital Normal University,Beijing 100048) |
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| Abstract: | The molecular structure of hydrogen resolved by valence bond theory is an important aspect in teaching of structural chemistry.In this paper,the potential energy surface of H2 is scanned,the energy curve is depicted,and the visualized electronic cloud distribution computed by valence bond theory(VB) and molecular orbital method(MO) is compared,by using Gaussian.The application of Gaussian gives a simple teaching method,increase the vitality of courses and improve the quality of teaching. |
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| Keywords: | Gaussian hydrogen moleculars structure valence bond theory |
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