高等学校化学学报

高等学校化学学报 ›› 1994, Vol. 15 ›› Issue (2): 244.

• 论文 • 上一篇    下一篇

配合物CoF6n-(n＝2,3,4)光谱的理论研究

刘韩星1, 李伯符2, 孙家锺2   

  1. 1. 武汉工业大学新材料研究所, 武汉, 430070;
    2. 吉林大学理论化学研究所, 长春
  • 收稿日期:1993-03-23 修回日期:1993-09-07 出版日期:1994-02-24 发布日期:1994-02-24
  • 通讯作者: 刘韩星,男,30岁,博士,副研究员.
  • 作者简介:刘韩星,男,30岁,博士,副研究员.
  • 基金资助:

    国家自然科学基金

A Theoretical Study for Spectra of CoF6n-(n=2,3,4) Complexes

LIU Han-Xing1, LI Bo-Fu2, SUN Jia-Zhong2   

  1. 1. Advanced Materials Research Institute, Wuhan University of Technology Wuhan, 430070;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1993-03-23 Revised:1993-09-07 Online:1994-02-24 Published:1994-02-24

PDF (PC)

摘要： 本文建议了一种将多重散射Xa方法与不可约张量法相结合求解过渡金属配合物价电子体系多电子Schrödinger方程的新方法,并将其应用到系列分子CoF6n-(n=2,3,4)d-d跃迁能的计算,计算结果与实验结果的均方根偏差仅为2kcm-1,同时分析了Xa方法中重叠修正项对单电子结构及光谱计算结果的影响。

关键词: 多重散射Xa方法, 不可约张量方法, 过渡金属络合物, 光谱

Abstract: By combining irreducible tensor method with MS-Xa, a new procedure for solving many-electron Schrodinger equation of transition-metal complexes is proposed.As the application, the procedure was employed to calculate the excitation energy of d-d transition state of complexes CoF6n-(n=2,3,4).The mean-square root deviation between theoretical and experimental results is about 2×103cm-1.The influence of the overlapping term in MS-Xa.equation on the one-electron and many-electron properties is analyzed.

Key words: MS-Xa method, Irreducible tensor method, Transition-metal complex, Spectra

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