【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。更多还原

【Abstract】 A restricted Hartree-Fock SCH calculation on tuby 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 900cm-1. In addition, calculation results show that the frequence of the ruby R1 line (4A1→2E) decreases as pressure increases.更多还原