高等学校化学学报

高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (4): 603.

• 研究论文 • 上一篇    下一篇

Mo2[(p-tol)NCHN(p-tol)]4及其阳离子电子结构和电子吸收光谱的从头算研究

杨光辉, 张红星, 唐敖庆   

  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 130022
  • 收稿日期:2000-08-11 出版日期:2001-04-24 发布日期:2001-04-24
  • 通讯作者: 张红星(1963年生),男,教授,从事量子化学研究.
  • 基金资助:

    国家自然科学基金(批准号:29892168);高等学校骨干教师计划基金资助

Ab initio Study on the Electronic Structure of Mo2[(p-tol)NCHN(p-tol)]4 and Its Cation

YANG Guang-Hui, ZHANG Hong-Xing, TANG Au-Chin   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:2000-08-11 Online:2001-04-24 Published:2001-04-24

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摘要： 用密度泛函理论中的B3LYP方法,采用LanL2DZ基组,对Mo2(form)4和[Mo2(form)4]+{其中(form)-=[(p-tol)NCHN(p-tol)]-)},进行了分子轨道计算,明确了Mo—Mo键具有σ2π4δ2四重键的性质.计算得到Mo—Mo间的分子轨道顺序为π<σ<δ<σ*<δ*<π*.用单激发组态相互作用(CIS)方法计算了Mo2(form)4和[Mo2(form)4]+的电子吸收光谱,Mo2(form)4的最低能吸收光谱λ=390nm,是1Ag→1Eg跃迁产生的,属于金属内部的电荷迁移.[Mo2(form)4]+的最低能吸收光谱λ=1096nm,也是1Ag→1Eg跃迁产生的,属于金属内部的电荷迁移.

关键词: Mo2(form)4, 电子结构, 从头计算, 吸收光谱

Abstract: Molecular orbital calculations by the B3LYPmethod have been carried out on the electronic structure of Mo2(form)4 and [Mo2(form)4]+, where (form)-=[( p-tol)NCHN( p-tol)]-. The nature of the quadruple-metal metal bonds in the Mo—Mo was discussed in detail. Molecular orbital ordering have little difference with the result obtained by using the SCF-Xα-SW method. Electronic absorption spectra for Mo2(form)4 and [Mo2(form)4]+ have been calculated by the single excitation configuration interactions(CIS) method and were compared with experimental result.

Key words: Mo2(form)4, Electronic structure, Ab initio calculation, Absorption spectrum

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