[1]黄贻深,吴季怀.二氯二茂锆络合物的有效势从头计算[J].华侨大学学报(自然科学版),2000,21(2):138-140.[doi:10.3969/j.issn.1000-5013.2000.02.007]
　Huang Yishen,Wu Jihuai.Ab Initio Calculation of the Effective Potential of Dichloro-Zirconocene Complex[J].Journal of Huaqiao University(Natural Science),2000,21(2):138-140.[doi:10.3969/j.issn.1000-5013.2000.02.007]
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二氯二茂锆络合物的有效势从头计算()
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《华侨大学学报（自然科学版）》[ISSN:1000-5013/CN:35-1079/N]

卷:
第21卷
期数:
2000年第2期
页码:
138-140
栏目:
出版日期:
2000-04-20

文章信息/Info

Title:
Ab Initio Calculation of the Effective Potential of Dichloro-Zirconocene Complex
文章编号:
1000-5013(2000)02-0138-03
作者:
黄贻深; 吴季怀
华侨大学化工学院, 泉州362011
Author(s):
Huang Yishen;  Wu Jihuai
College of Chem. Eng., Huaqiao Univ., 362011, Quanzhou
关键词:
锆络合物;  量化计算;  有效势;  从头计算
Keywords:
zirconium complex;  calculation in the level of quantum chemical;  ab initio;  effective potential
分类号:
O641.4
DOI:
10.3969/j.issn.1000-5013.2000.02.007
摘要:
采用 Barthelat有效势价电子从头计算法,对二氯二茂锆络合物的电子结构进行计算,并获得满意的结果 .(1 )络合物的 HOMO能量为 - 1 .6744× 1 0 -1 8J,主要是由两个氯配位体的 pz轨道构成; LUMO的能量为 3.2 683× 1 0 -2 0 J,主要是由中心金属 Zr原子的 dxy和 dxz轨道构成 .(2 )电荷分布情况 :Zr为 1 .782 1; Cl(1 )和 Cl(2 )均为 - 0 .396 6,Cp(1 )和 Cp(2 )均为 - 0 .4944.(3) Zr-Cl键级为 0 .31 0 3,Zr- Cp键级为 - 0 .1 942 .
Abstract:
The electronic structure of dichloro zirconocene complex is calculated by adopting Barthelats ab initio calculation of the valence electron of effective potential.The following three points can be seen from the results.Firstly,the complex has an energy of -1.674 4×10 -18 J in its highest occupied molecular orbital,which is chiefly composed of p z orbital of two chlorine ligands; and an energy of 3.268 3×10 -20 J in its lowermost unoccupied mdecular orbital,which is chiefly composed of orbitals d xy and d xz of the central metallic Zr atom.Secondly,the complex has its charge distribution as follows:Zr1.7821; Cl(1)-0.3966,Cl(2)-0.3966; Cp(1)-0.4944,Cp(2)-0.4944.Finally,the complex shows its bond order as follows:Zr-Cl 0.3103,Zr-Cp-0.1942.

参考文献/References:

[1] Hay P J. Ab intio effective core potentials for moleclar calcu-lations.Potentials for the Sc to Hg [J]. Journal of Chemical Physics, 1985.270-281.doi:10.1063/1.448799.
[2] Wadt W R, Jeffrey P, Hay P J. Ab initio effective core potentials for molecular calculations.Potentials for main group elements Na to Bi [J]. Journal of Chemical Physics, 1985.284-298.doi:10.1063/1.448800.
[3] Hay P J, Wadt W R. Ab initio effective core potentials for molecular calcu-lations.Potentials for K to Au including the outermost core orbitals [J]. Journal of Chemical Physics, 1985.299-310.
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[5] Lajon L A, Christiansen P A. Ab intio relativistic effective potentials wint spin-orbit operators(Ⅲ)Rb through Xe [J]. Journal of Chemical Physics, 1987.2812-2823.doi:10.1063/1.453069.

备注/Memo

备注/Memo:
国家自然科学基金资助项目
更新日期/Last Update: 2014-03-23