CALCULATION OF THE PRESSURE SHIFTS OF THE QUARTET STATES OF RUBY

被引：3
|
作者：
WINTER, NW [1 ]
ROSS, M [1 ]
PITZER, RM [1 ]
机构：
[1] OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
来源：
JOURNAL OF PHYSICAL CHEMISTRY | 1990年 / 94卷 / 03期
关键词：
D O I：
10.1021/j100366a031
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Hartree-Fock and configuration interaction calculations have been carried out on the lowest quartet states of ruby (Al2O3:Cr3+) using a cluster approximation for the crystal in order to determine the shifts of their relative energies with increasing pressure. The accuracy of the cluster was tested by calculating the equilibrium positions of Al3+ and Cr3+ with respect to displacement along the c axis and comparing to experiment. The predicted pressure-induced shifts of the 4E(T2g), 4A(T2g), 4E(Ta1g), and 4A(Ta1g) states are compared to measurements of Stephens and Drickamer (J. Chem. Phys. 1961, 35, 427) and are in good agreement at pressures below 10 GPa. © 1990 American Chemical Society.
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收藏
页码：1172 / 1174
页数：3
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