ELECTRONIC STRUCTURE OF (B3O6) -3 CLUSTER AND ULTRAVIOLET ABSORPTION OF β-BaB2O4 CRYSTALS
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Abstract
The electronic structure and the electric dipole matrix elements of (B3O6) -3 cluster are calculated by multiple scattering Xα(MSXα) method. The ultraviolet absorption of β-BaB2O4 crystal is determined from the above calculation, and the absorption edge (about 2000Å) thus estimated is in good agreement with the experimental measurement.
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HUANG Jin, WANG Dingsheng. ELECTRONIC STRUCTURE OF (B3O6) -3 CLUSTER AND ULTRAVIOLET ABSORPTION OF β-BaB2O4 CRYSTALS[J]. Chin. Phys. Lett., 1986, 3(4): 157-160.
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HUANG Jin, WANG Dingsheng. ELECTRONIC STRUCTURE OF (B3O6) -3 CLUSTER AND ULTRAVIOLET ABSORPTION OF β-BaB2O4 CRYSTALS[J]. Chin. Phys. Lett., 1986, 3(4): 157-160.
|
HUANG Jin, WANG Dingsheng. ELECTRONIC STRUCTURE OF (B3O6) -3 CLUSTER AND ULTRAVIOLET ABSORPTION OF β-BaB2O4 CRYSTALS[J]. Chin. Phys. Lett., 1986, 3(4): 157-160.
|
HUANG Jin, WANG Dingsheng. ELECTRONIC STRUCTURE OF (B3O6) -3 CLUSTER AND ULTRAVIOLET ABSORPTION OF β-BaB2O4 CRYSTALS[J]. Chin. Phys. Lett., 1986, 3(4): 157-160.
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