| 分子的Rydberg轨道能量计算 |
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| 引用本文： | 李源波,张秀云.分子的Rydberg轨道能量计算[J].四川大学学报(自然科学版),1993,31(1):40-47. |
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| 作者姓名： | 李源波 张秀云 |
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| 作者单位： | 四川大学光电科学技术系
(李源波)，四川大学光电科学技术系(张秀云) |
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| 摘 要： | 提出了一个关于计算Rydberg分子轨道能量的新方法。该方法是在联合原子近似法(United—atom approximation)的基础上引进分子对称性修正,再利用一切分子点群G都是旋转一反演群(Rotation—inversion group)O(3)的子群这个概念,简化了计算过程。计算了H_2O分子的一些Rydberg轨道能量。计算结果与实验结果符合较好.
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| 关 键 词： | 分子轨道 联合原子近似 分子对称性 |
CALCULATION OF MOLECULAR RYDBERG ORBITAL ENERGIES |
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| Li Yuanbo Zhang Xiuyun.CALCULATION OF MOLECULAR RYDBERG ORBITAL ENERGIES[J].Journal of Sichuan University (Natural Science Edition),1993,31(1):40-47. |
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| Authors: | Li Yuanbo Zhang Xiuyun |
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| Institution: | Department of Fhotoelectrordc Technology |
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| Abstract: | In this paper, a new method for calculating Rydberg molecular Rydberg orbit energies is presented. Based on the united- atom approximation and introduction of molecular symmetry correction, using the concept that all molecular point groups G are subgroup of rotation-inversion group O (3), the method simplifies the calculation process. As an example, some Rydberg orbit energies of H2O molecules were calculated. The results are in good agreement with experimental data. |
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| Keywords: | Rydberg molecular orbit energies united-atom approximation molecular symmetry correction |
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