| 红宝石能谱的理论研究 |
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| 引用本文： | 沈伊民 李伯符. 红宝石能谱的理论研究[J]. 高压物理学报, 1990, 4(3): 167-174 |
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| 作者姓名： | 沈伊民 李伯符 |
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| 作者单位： | 上海复旦大学分析测试中心(沈伊民)，吉林大学理化所(李伯符)，吉林大学理化所(孙家钟) |
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| 摘 要： | 本文用限制Hartree-Fock自洽场方法对红宝石进行了计算，得到了单电子分子轨道，在此基础上利用不可约张量方法求解红宝石价电子体系多体Schrodinger方程，得到了与实验相符的红宝石d－d跃迁能谱，标准误差为九百波数。进一步计算了在不同压力下红宝石d－d跃迁能谱。结果表明，能谱中R1线（4A1→2E）随压力增大产生红移，与实验定性一致。
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| 关 键 词： | 红宝石 d－d跃迁 高压红移 RHF 不可约张量 |
| 收稿时间： | 1990-01-01; |
THEORETICAL STUDY OF THE SPECTRUM OF RUBY |
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| Shen Yimin,Li Bofu. Sun Jiazhong. THEORETICAL STUDY OF THE SPECTRUM OF RUBY[J]. Chinese Journal of High Pressure Physics, 1990, 4(3): 167-174 |
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| Authors: | Shen Yimin Li Bofu. Sun Jiazhong |
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| Affiliation: | Insitute of Theoretical Chemistry Jilin University |
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| Abstract: | A restricted Hartree-Fock SCF calculation on ruby was carried out. The excitation energies of d-d transition in ruby was calculated by means of irreducible tensor method based on the calculated molecular orbitals. The calculated excitation energies agree fairly well with those observed within 900 cm-1. In addition, calculation results show that the frequency of the ruby R1 line (4A1→2E) decreases as pressure increases. |
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| Keywords: | ruby d-t transition high-pressure red shift RHP. irreducible tensor. |
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