稀土材料化学及应用国家重点实验室

The State Key Laboratory of Rare Earth Materials Chemistry and Applications

Group of Theoretical Inorganic Chemistry

        Group Leader:

Professor Zhida Chen

　

B. Sc.*, 1966, Peking University; M. Sc., 1981, Peking University; Ph. D., 1984，Peking University; Post-doctor Fellow, 1986-1988, City University of New York and The Pacific University; JSPS senior fellow, 1989, Institute of Molecular Science, Japan; Visiting Researcher, 1997, Scripps Institute, USA; Visiting Researcher, 1999, Hong Kong University of Science and Technology; Visiting Researcher, 2000, Chinese University of Hong Kong. Won the second class National Natural Science Prize(1993), the first class Natural Science Prize of Chinese Academy of Sciences (1991).

Tel: 010-62751016     Fax: 010-62751708

Email: zdchen@pku.edu.cn
Research Fields and Interest

  

Our research focuses on quantum theory on electronic structure, novel phenomena, interesting magnetic properties and complex chemical process in inorganic chemistry, especially, on molecular magnetism theory. The recent interests are as follows:

1. Quantum Theory on Molecular Magnetism: Coupling Mechanism and Coupling Constant Calculation; Magneto-Structural Correlation; Spin Frustration Phenomenon; Electronic Delocalization and Magnetism; Magnetic Anisotropy in Molecule.

2. Application of Density Matrix Renormalization Group in Molecular Magnetism.

3. Design and Synthesis for Magnetic Molecules: High Nuclear High Spin Single Molecular Magnet; Radical-Coordinated Metal Complexes.

4. Synthesis for Mixed Valence Compounds, Mechanism of Intra-molecular Electronic Transfer and Dimerisation Reaction.

5. Theory on Electronic Movement Coupling Nuclear Vibration and Its Effect on Molecular Magnetism.

Selected Publications

1. Haiquan Hu, Zhida Chen, Effect of the Orbital of the Bridging Group on Magnetic Coupling, International Journal of Quantum Chemistry, 2002, 88, 275-279.

2.Qinghua Ren, Zhida Chen, Jie Ren, Haiyan Wei, Wento Feng, Lei Zhang, Ferromagnetic Coupling Behavior in Oxo-Bridged Binuclear Bis(η5-cyclopentadienyl)titanium(III) Complex (Cp2Ti)2(μ-O): A Density Functional Theory Combined with Broken-Symmetry Approach, J. Phys. Chem. A, 2002, 106, 6161-6166.

3.Zhida Chen, Zhitao Xu, Lei Zhang, Feng Yan, Zhenyang Lin, Magnetic exchange interaction in Oxo-bridged diiron(III) system: density functional calculations coupling the broken symmetry approach, J. Phys. Chem. A, 2001, 105, 9710-9716.

4.Feng Yan and Zhida Chen, Magnetic Coupling Constants and Spin Density Maps for Heterobinuclear Complexes GdCu(Otf)3(bdmap)2(H2O)THF,[Gd(C4H7ON)4(H2O)3][Fe(CN)62H2O, and Gd(C4H7ON)4(H2O)3][Cr(CN)6]2H2O: A density Functional Study, J. Phys. Chem. A., 2000, 104, 6295-6300.

5.Zhida Chen, Jiang Bian, Lei Zhang, and Shuzhou Li, Electronic transfer dynamics for bridged binuclear mixed-valence compounds: Density functional theory study on electronic structure in the ground state for the Creutz-Taube ion under asymmetric distortions, J. Chemical Physics, 1999, 111(24), 10926-10933.

6. Qinghua Ren, Zhida Chen, Lei Zhang, Magnetic exchange cooperative effect of the bridges in μ-hydroxo and μ-acetato bridged chromium(III) dimers: A density functional theory coupling the broken-symmetry approach, Chem. Phys. Lett. 2002, 364/5-6, 475-483.

7.Lei Zhang, Zhida Chen, Magnetic exchange interaction in the (-hydroxo bridged vanadium(IV) dimmers: a density functional theory combined with broken-symmetry approach, Chem. Phys. Lett., 2001, 345, 353-360.

8.Jin An, Zhi-Da Chen, Xi-Xiang Zhang, Helgard G. Raubenheimer, Catharine Esterhuysen, Song Gao, Guang-Xian Xu, Synthesis, X-ray characterization and single molecule magnetic behaviour of [Mn12O12(O2CCH2X)16](H2O)4]·mCH2Cl2·nH2O (1 : X=Cl, m=2, n=6; 2 : X=Br, m=4, n=0), J. Chem. Soc. Dalton Trans. 2001, 3352-3356.