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本文从“离子基团理论”出发,并考虑A位离子晶格电场对(B3O6)3-环的影响,采用CNDO/S近似计算了(B3O6)3-基团的分子轨道,进而求得低温相偏硼酸钡(β-BaB2O4)晶体的倍频系数。计算结果与实验值符合,由此进一步证实了这一论点:β-BaB2O4晶体的倍频系数主要来自(Bβ-BaB2O4 crystal is a new-type ultraviolet SHG crystal as found in our Institute for the first time. In this paper, on the basis of our theoretical work of "An anionic group theory of non-linear optical effects of the crystals" and the theory of odd-ordered crystal field produced by A-site cation, we have calculated SHG coefficients of β-BaB2O4 crystal by using CNDO/S approximations. The calculated values agree satisfactorily with the experimental data, for both absolute values and relative sign of the above coefficients. The result shows that the conjugate π orbitals of anionic group (B3O6)3-give major contribution to the SHG coefficients. Moreover, it also shows that the CNDO/S-approximation is a suitable method for calculating molecular orbitals of cova-lent-bonded (B3O6)3- group in crystals.
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物理学报. 1985, 34(6): 823-827.
doi: 10.7498/aps.34.823.
低温相偏硼酸钡(β-BaB2O4)晶体倍频系数的计算
- 收稿日期: 1984-04-04
- 刊出日期: 1985-03-05
摘要: 本文从“离子基团理论”出发,并考虑A位离子晶格电场对(B3O6)3-环的影响,采用CNDO/S近似计算了(B3O6)3-基团的分子轨道,进而求得低温相偏硼酸钡(β-BaB2O4)晶体的倍频系数。计算结果与实验值符合,由此进一步证实了这一论点:β-BaB2O4晶体的倍频系数主要来自(B
English Abstract
THE THEORETICAL CALCULATION OF SHG COEFFICIENTS OF β-BaB2O4 CRYSTAL
- Received Date:
04 April 1984
- Published Online:
05 March 1985
Abstract: β-BaB2O4 crystal is a new-type ultraviolet SHG crystal as found in our Institute for the first time. In this paper, on the basis of our theoretical work of "An anionic group theory of non-linear optical effects of the crystals" and the theory of odd-ordered crystal field produced by A-site cation, we have calculated SHG coefficients of β-BaB2O4 crystal by using CNDO/S approximations. The calculated values agree satisfactorily with the experimental data, for both absolute values and relative sign of the above coefficients. The result shows that the conjugate π orbitals of anionic group (B3O6)3-give major contribution to the SHG coefficients. Moreover, it also shows that the CNDO/S-approximation is a suitable method for calculating molecular orbitals of cova-lent-bonded (B3O6)3- group in crystals.
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