Density functional calculation of complex atomic spectra

被引:14
|
作者
Singh, R
Deb, BM
机构
[1] PANJAB UNIV, DEPT CHEM,THEORET CHEM GRP, CHANDIGARH 160014, INDIA
[2] JAWAHARLAL NEHRU CTR ADV SCI RES, BANGALORE 560064, KARNATAKA, INDIA
来源
关键词
D O I
10.1016/0166-1280(95)04299-7
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
A density functional formalism, based on the Harbola-Sahni approach, is suggested for calculating the term energies associated with open-shell atomic configurations. The accuracy of the method is demonstrated for carbon and silicon electronic configurations corresponding to single- and double-electron excitations. The exchange-only energy values for multiplets associated with the ground-state configuration have also been calculated, the maximum error being 0.03% compared to the Hartree-Fock results. The error in the single- and double-electron excitation energies is within 4.5% compared to the experimental results.
引用
收藏
页码:33 / 39
页数:7
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