物理化学学报 >> 1994, Vol. 10 >> Issue (11): 978-985.doi: 10.3866/PKU.WHXB19941104

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Cr3+离子配合物电子结构和d-d 跃迁谱的研究

刘韩星, 李伯符, 孙家钟   

  1. 武汉工业大学新材料研究所，武汉 430070|吉林大学理论化学研究所，长春 130023
  • 收稿日期:1993-09-28 修回日期:1994-01-10 发布日期:1994-11-15
  • 通讯作者: 刘韩星

Study on Electronic Structure and d-d Excited Energies of Cr3+ Complexes

Liu Han-Xing, Li Bo-Fu, Sun Jia-Zhong   

  1. Advanced Materials Research Institute,Wuhan University of Technology,Wuhan 430070|Institute of Theoretical Chemistry,Jilin University,Changchun 130023
  • Received:1993-09-28 Revised:1994-01-10 Published:1994-11-15
  • Contact: Liu Han-Xing

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摘要：

建议了一种采用考虑重叠修正项的多重散射Xα自洽场方法，结合不可约张量方法求解过渡金属配合物价电子体系多电子Schrodinger方程的方法，并将其应用到Cr3+配合物光谱的计算，其计算结果与实验结果的方均根偏差仅1.5kcm-1，同时分析了Xα方法中重叠修正项对配合物电子结构以及光谱计算结果的影响，以及选用的组态对计算结果的影响．

关键词: 重叠模型多重散射Xα自治场方法, 不可约张量方法, 过渡金属配合物, d-d跃迁能

Abstract:

A new way is developed for calculating the d-d excited energies by resolving many-electron Schrodinger equation based on MS-Xα method with overlapping atomic sphere and irreducible tensor method. As its applications, the d-d excited energies of Cr3+ complexes are calculated, and the root-mean-square devitation between calculated and experimental results are about 1.5kcm-1. The influence of overlapping term in MSXα equation on the electronic structure and d-d excited spectra of Cr3+ complexes are discussed.

Key words: MS-Xα, Irreducible tensor method, Transition-metal complex, d-d Transition energy