高等学校化学学报 ›› 1994, Vol. 15 ›› Issue (11): 1675.

• 论文 • 上一篇    下一篇

夹心化合物Ni(C5H5)2的Xα研究

于微舟, 常怡德, 张明瑜   

  1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春, 130023
  • 收稿日期:1993-11-22 修回日期:1994-04-28 出版日期:1994-11-24 发布日期:1994-11-24
  • 通讯作者: 张明瑜.
  • 作者简介:于徽舟,男,52岁,副教授.
  • 基金资助:

    国家自然科学基金

The MS-Xα Studies of Sandwich Compound Ni(C5H5)2

YU Wei-Zhou, CHANG Yi-De, ZHANG Ming-Yu   

  1. Institute of Theoretical Chemistry, State Key Laboratory of Computational Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1993-11-22 Revised:1994-04-28 Online:1994-11-24 Published:1994-11-24

摘要: 用Xα方法计算了Ni(C5H5)2的电子能级与归一化电荷,讨论了夹心化合物成键的特点,并用过渡态方法分析Ni(C5H5)2的光电子能谱及紫外可见吸收光谱,结果与实验相符。

关键词: 过渡金属夹心化合物, 自旋极化, 非自旋极化, 吸收光谱

Abstract: The calculations of the Xa electron energies and the normalization charges are carried out for Ni(C5H5)2. The bonding essential is discussed. The ionization energies and one electron transition energies calculated by using the transition state procedure are in agreement with the corresponding photoelectron data and UV-visible absorption spectra respectively.

Key words: Transition metal sandwich compound, Spin-polarized, Non-spin-polarized, Absorption spectra

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