| 量子化学DV—X_α计算方法及应用研究ⅢDV—X_α方法对气态稀土(Ⅲ)氟化物的计算和研究 |
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| 引用本文： | 张笑一,罗会烈.量子化学DV—X_α计算方法及应用研究ⅢDV—X_α方法对气态稀土(Ⅲ)氟化物的计算和研究[J].贵州师范大学学报(自然科学版),1990(1). |
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| 作者姓名： | 张笑一 罗会烈 |
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| 作者单位： | 贵州师大化学系，贵州师大化学系 |
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| 摘 要： | 本文应用SCC-DV-X_a量子化学方法,对14个稀土(Ⅲ)氟化物分子进行了计算,根据对计算结果的分析,讨论了何种ReF3能作为良好的激光工作物质的选择机理,并根据Einsten跃迁几率的微扰理论,提出了以分子轨道对称性为判据的选择方案.
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CALCULATIONS AND STUDIES OF THE RARE-EARTH TRIFLURIDE VAPORS WITH SELF-CONSISTENTCHARGE-DISCRETE VARIATIONAL—X_a METHOD |
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| Abstract: | We have employed SCC-DV-X_a Quantum chemical method for calculating the 14 different rare earth trifluorides. According to analyzing for these calculated results, we have discussed which of ReF_3 has accom- modated oneself to new gas laser, and according to perturbation theory of the Einsten's transition probability we have suggested select plan of use molecular orbital symmetry as distinctive proof |
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