高等学校化学学报

高等学校化学学报 ›› 1992, Vol. 13 ›› Issue (1): 85.

• 论文 • 上一篇    下一篇

dn离子在五角场中的基矢和有关的矩阵元

沙昆源   

  1. 南开大学化学系, 天津, 300071
  • 收稿日期:1990-09-28 出版日期:1992-01-24 发布日期:1992-01-24
  • 基金资助:

    国家自然科学基金

The Basic Vectors of dn Ion in Pentagonal Field and Related Matrix Elements

SHA Kun-yuan   

  1. Department of Chemistry, Nankai University, Tianjin, 300071
  • Received:1990-09-28 Online:1992-01-24 Published:1992-01-24

PDF (PC)

摘要： 本文证明了,若选定与群键(SO3⊃Dn⊃Cn)×SU(2)对称性相匹配的单电子基矢,则由它们直积构成的单个Slater函数是dN体系Dn⊃Cn旋量群不可约表示的基矢,或其2个一维表示直和的基矢。讨论了D5对称体系对称基矢及有关矩阵元和顺磁参数计算公式。

关键词: dn组态, 五角配位场, 旋量基矢

Abstract: It is proved that by employing the ten spin-d-orbitals matched for group chain (SO3⊃Dn⊃Cn) ×SU(2), the Slater functions of the direct product for the single electron can be used as the basic vectors of the irreducible representations of dn ion or the direct summation representations of two one-dimensional representation.The related matrix element expressions and the calculation of EPRparameters are systematically derived to realize computation on a mini-computer for all dNion in pentagonal field.

Key words: dn Configuration, Pentagonal ligand field, Basic vectors of spinor

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