Open AccessMS-Xα CALCULATIONS OF CHROMIUM ION IN DIFFERENT VALENCE STATES WITH SIX LIGANDS
Author(s) -
Song Zhu,
Binsheng Yang,
Lin Yuan-Gi,
Shen Zhong-Jun,
Zheng Yi-Shan,
Zhu Ji-Kang
Publication year - 1992
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.41.471
Subject(s) - chromium , valence (chemistry) , ion , atomic physics , materials science , valence electron , electronic structure , electron , physics , condensed matter physics , quantum mechanics , metallurgy
In this paper, the electronic structures of the complex ions (CrO6) in three different valence states of chromium ion (Cr2+, Cr3+, Cr4+) are calculated with the spin-polarized MS-Xaaaa method. The one-electron eignvalues and eignfunctions, the energy levels, and the optical transitions under the D4k symetry are given. The calculated results are discussed comprehensively.