张乾二 - 厦门大学 - 固体表面物理化学国家重点实验室

个人简介

张乾二中科院院士个人简历中科院院士（1991）教授、博士生导师 (1978) 厦门大学硕士（1954）主要代表著作专著 Theoretical Method of the Ligand Field Theory (配位场理论方法), Science Press (科学出版社 ), (1979). 专著Graphical Method of Huckel Matrix (休克儿矩陣图形理论), Science Press (科学出版社 ), (1981). 专著Polyhedron Molecular Orbital Theory (多面体分子轨道), Science Press (科学出版社), (1987).

研究领域

理论化学，量子化学

近期论文

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Q.E. Zhang, X. Li, Bonded tableau method for many-electron systems, J. Mol. Struct., 198, 413, (1989). X. Li, Q.E. Zhang, Bonded tableau and unitary group approach to the many-electron correlation problem, J.Quantum Chem., 36, 599, (1989). W. Wu, Q.E. Zhang, An efficient algorithm for evaluating the standard Young-Yamanouchi orthogonal representation with two-column Young tableaux for symmetry, J. Phys. A, 25, 3737, (1992). W. Wu, Q.E. Zhang, The orthogonal and the natural representation for symmetry, Int. J. Quantum Chem., 50, 55, (1994). Y. Mo, W. Wu, and Q.E. Zhang, Theoretical resonance energies of benzene, cyclobutadiene and butadiene, J. Phys. Chem., 98, 10048, (1994). W. Wu, Y. Mo, Z. Cao, Q.E. Zhang, A Spin-free approach for valence bond theory and itsaApplication, Valence Bond Theory, (D. L. Cooper and K. D. Klein etc.), Elsevier Science, Amsterdam,143, (2002). W. Wu, L. Song, Z. Cao, Q.E. Zhang, S. Shaik, Valence bond configuration interaction: a practical ab initio valence bond method that incorporates dynamic correlation, J. Phys. Chem. A, 106, 2721, (2002). W. Wu, A. Wu, Y. Mo, M. Lin, Q.E. Zhang, An efficient algorithm for the spin-valence bond theory I. New strategy and primary expressions, Int. J. Quantum Chem., 67, 287, (1998). M.H. Lin, Q.E. Zhang, A quantum chemical study on hexanuclear cluster halides of rare earth elements and their interstitial compounds, Int .J. Quantum Chem, 163, 170, (1991). X. Lu, M.C. Lin, Q.E. Zhang, Adsorptions of methanol, formaldehyde and formic acid on the Si(100)-2x1 surface: a theoretical study, Phys. Chem. Chem. Phys., 3, 2156, (2001). X. Lu, X. Xu, N. Wang, Q.E. Zhang, Functionalization of the C(100)-2X1 surface by 1,3-dipolar cycloadditions: a theoretical prediction, J. Phys. Chem. B, 106, 5972-5974, (2002). Q.E. Zhang, Z. Cao, H. Xian, W. Wu, Visual valence bond rules for chemical reactions, Theoretical Chemistry Accounts, 101(5), 352, (1999). Z. Cao, S. D. Peyerimhoff, Q.E. Zhang, Theoretical characterization of photoisomerization channels of dimethylpyridines on the singlet and triplet potential energy surfaces, Chemistry-A European Journal, 7(9), 1927, (2001). Z. Cao, W. Wu, Q.E. Zhang, Electronic structure of osmium dinitrides and dinitrogen molecule activation by osmium atom, Mol. Phys., 100, 517, (2002). X. Lu, F. Tian, X. Xu, N.Q. Wang, Q.E. Zhang, Theoretical exploration of the 1,3-dipolar cycloadditions onto the sidewalls of (n,n) armchair single-wall carbon nanotubes, J. Am. Chem. Soc., 125(34), 10459-10464 (2003). Z. Cao, H. Wan, Q.E. Zhang, Density Functional Characterization of N2 Dissociation on the step of Ruthenium clusters, J. Chem. Phys., 119, 9178, (2003). M.D. Chen, L.S. Zheng, Q.E. Zhang, M.H. Liu, C.T. Au, Density Functional Study of the Structures and Energies of CnP3- (n= 2-8) Clusters, J. Phys. Chem. A, 107, 10111-10117 (2003).