代序 张乾二院士论文全文选集 AB2和AB3型分子键角变化的规律 厦门大学学报(自然科学版)1961,(01),68-73. 配位势场理论的研究——I.正八面体场中dn组态的理论分析 吉林大学自然科学学报1964,3,77. 配位势场理论的研究——II.强场与弱场波函数的变换关系及其应用 吉林大学自然科学学报1965,1,59. 分子轨道几何剖析——I.类共轭键分子 厦门大学学报(自然科学版)1978,(01),15-54. 分子轨道几何剖析——Ⅱ.分子轨道“碎片法” 厦门大学学报(自然科学版)1978,(01),55-78. 同谱分子 厦门大学学报(自然科学版)1979,(02),65-75. Hückel矩阵的图形方法学 中国科学A辑 1979,(08),779-791. 交替烃分子轨道图形方法 厦门大学学报(自然科学版)1979,(02),56-64. 多面体分子轨道的理论方法——I.多面体分子轨道构造的一般方法 厦门大学学报(自然科学版)1981,20,(02),209-220. 多面体分子轨道的理论方法——II.球谐函数的对称化 厦门大学学报(自然科学版)1981,20,(02),221-225. 多面体分子轨道的理论方法——III.结构多面体骨架的成键分子轨道 厦门大学学报(自然科学版)1981,20,(02),226-230. Symmetry Determined Orbital and Group Overlap International Journal of Quantum Chemistry 1983,23,(4),1479-1492. Notes on the Tensor Surface Harmonic Method THEOCHEM 1984,18,(3-4),215-221. 多面体分子轨道群重叠法 分子科学与化学研究 1984,4,(4),437-450. 原子簇化合物化学键理论的群论方法 科学通报 1984,(02),127. 投影算子与对称性轨道——I.双陪集与多面体分子轨道的构造 厦门大学学报(自然科学版)1985,24,(04),464-473. The Bonding Properties of Polyhedral Molecular Orbitals THEOCHEM 1986,29,(1-2),45-55. 投影算子与对称性轨道——II.点群不可约张量法中的对称性系数 厦门大学学报(自然科学版)1986,25,(02),165-177. Studies of Bonding Properties of Incomplete Metallic Cobane-Type Cluster Compounds Containing the M3X4-n Core Polyhedron 1989,8,(23),2785-2789. Bonded Tableau Unitary Group Approach to the Many-Electron Correlation Problem International Journal of Quantum Chemistry 1989,36,(5),599-632. A Note on Permutation Symmetry in Many-Particle Systems Molecular Physics 1989,67,(3),525-535. Bonded Tableau Method for Many-Electron Systems Journal of Molecular Structure 1989,198,413-425. 多电子体系键表的酉群方法 中国科学B辑 1989,(09),919-927. 簇骼分子轨道成对定理及其应用 《庆祝唐敖庆教授执教五十年学术论文专集》高等学校化学学报编辑部编1989,176-181. 异核过渡金属立方烷原子簇化合物M3S4L9M′Xn+的电子结构 结构化学 1990,9,(04),243-248. 碎片法合成金属原子簇——Isolobal Analogy 的应用和推广 化学学报 1990,48,(04),343-348. 化学子体系相互作用理论的键表方法 物理化学学报 1990,6,(02),151-158. Electronic Structures of Octahedral Cluster Halides of Transition Metals [M6X8]n+,[M6X12]n+ and Their Interstitial Compounds [M6X12Z] THEOCHEM 1991,74,139-147. 稀土元素六核簇卤化物及其嵌合物的量子化学研究 中国稀土学报 1991,27,(04),5384-5386. 键表的自洽场方法 高等学校化学学报 1991,12,(11),1517-1521. Studies on the “Cluster-Surface Analogy”:Metallic Slater Basis Sets for ab initio Calculations of Chemisorption Journal of Molecular Structure (Theochem)1992,94,105-116. π 共轭体系的全电子键表计算方法 科学通报 1992,(11),996-999. Valence Bond Description for the Ground State and Several Low-Lying Excited States of LiH THEOCHEM 1993,102,237-249. On the Resonance theory THEOCHEM 1993,102,227-236. 键级守恒法研究甲酸在过渡金属上的分解机理 高等学校化学学报 1993,14,(04),540-544. Valence Bond Studies of N2O4 THEOCHEM 1994,121,173-178. Theoretical Resonance Energies of Benzene,Cyclobutadiene,and Butadiene Journal of Physical Chemistry 1994,98,(40),10048-10053. The Orthogonal and Natural Representation for Symmetric Group International Journal of Quantum Chemistry 1994,50,(1),55-67. 金属上化学吸附的簇模型量子化学研究 化学通报 1994,(04),21-24. Hg-Hg Bonding in Mercurous Hg(I)2L2 Compounds:the Influence of Ligand Electronegativity
THEOCHEM 1995,358,195-203. Properties and Stabilities of MX,MX2,and M2X2 Compounds (M = Zn,Cd,Hg;X = F,Cl,Br,I) Inorganic Chemistry 1995,34,(22),5597-605. Charge-Consistency Modelling of CO/NiO(100)Chemisorption System Chemical Physics Letters 1995,235,(5,6),541-547. 价键理论的对不变式方法 中国科学B辑 1995,25,(12),1247-1256. Symmetry Reduction of the Matrix Elements of a Two-Particle Operator International Journal of Quantum Chemistry 1996,60,(4),833-842. 价键理论新进展 高等学校化学学报 1996,17,(07),1119-1126. Paired-Permanent Approach to Valence Bond Theory Science in China,Ser.B 1996,39,(05),456-467. Analogy Between Real Irreducible Tensor Operator and Molecular Two-Particle Operator.535 Theoretical Chemistry Accounts 1997,96,(2),135-139. 分子激发态的价键理论研究——B2分子低激发态的成键特征 中国科学B辑 1997,27,(05),463-467. Construction and Applications of Symmetrized Valence Bond Wave Functions International Journal of Quantum Chemistry 1998,66,(1),1-7. Visual Valence Bond Rules for Chemical Reactions Theoretical Chemistry Accounts 1999,101,(5),352-358. 化学反应的价键理论研究 中国科学B辑 1999,29,(01),8-16. 轨道去除方法及其应用 中国科学B辑 1999,29,(02),148-154. Chemisorption and Decomposition of Thiophene and Furan on the Si(100)-2×1 Surface: A Quantum Chemical Study Journal of Physical Chemistry B 2001,105,(41),10069-10075. 价键理论的对不变式方法 中国科学B辑 2001,31,(06),553-560. 计算机模拟铜原子簇的稳定构型和能量性质 化学学报 2002,60 (01),24-29. A Theoretical Exploration of the 1,3-Dipolar Cycloadditions onto the Sidewalls of (n,n)Armchair Single-Wall Carbon Nanotubes Journal of the American Chemical Society 2003,125,(34),10459-10464. Diradical Mechanisms for the Cycloaddition Reactions of 1,3-Butadiene,Benzene, Thiophene,Ethylene and Acetylene on Si(111)-7×7 Surface 633 Journal of the American Chemical Society 2003,125,(26),7923-7929. Parity Alternation in the Linear Ground-State Beryllium-Doped Carbon Clusters BeCn-(n=1-8) International Journal of Mass Spectrometry 2006,253,(1-2),30-37. Computational Characterization of Low-Lying States and Intramolecular Charge Transfers in N-Phenylpyrrole and the Planar-Rigidized Fluorazene Journal of Physical Chemistry A 2006,110,(5),1740-1748. 张乾二院士论文摘要选集 ZnS 结构类型的半导体化合物禁带宽度变化的规律 厦门大学学报(自然科学版)1962,9,(02),87-94. 夹心型络合物分子轨道的统一处理 厦门大学学报(自然科学版)1986,25,(6),650-657. A Bonding Model for M3X3 Molybdenum and Tungsten Cluster Compounds MX4-nYnL9c Polyhedron 1990,9,(14),1625-1631. 第二过渡金属双核物的从头算研究 化学学报 1990,48,(08),742-747. CO 在Cu(111)、Ni(111)面上吸附成键及活化解离的量子化学比较 分子催化 1991,5,(1),24-34. 在Ni(100)面上K 对CO 助催作用的理论研究 化学物理学报 1991,4,(05),330-337. 丙烯和甲苯的超共轭效应的理论研究 高等学校化学学报 1991,12,(10),1353-1356. 稀土元素R4OCl6 四面体嵌合物的化学键研究 高等学校化学学报 1992,13,(06),784-786. 对称群标准表示矩阵计算新方法 高等学校化学学报 1992,13,(08),1122-1123. H3 势能面的键表方法计算 高等学校化学学报 1992,13,(03),386-389. Bond-Distorted Orbitals and Their Application to Benzene Chemical Research in Chinese Universities 1993,9,(4),335-338. Mechanism of Methanol Decomposition on Clean and Oxygen-Modified Fe,Cu Surfaces: Bond-Order Conversion Approach Journal of Natural Gas Chemistry 1993,2,(3),185-194. Valence Bond Description for Structures of Ozone,Sulfur Dioxide and Nitrite Chinese Journal of Chemistry 1993,11,(6),490-498. Bond Order Conservation Approach to the Decomposition of Methanol on Fe and Cu Surfaces 催化学报 1993,(增刊),187-192. H3+体系基态和电子激发态的价键方法研究 高等学校化学学报 1993,14,(07),1000-1003. 合成气在Rh(111)上转化为乙醇的机理的键级守恒研究 分子催化 1993,7,(06),466-470. Pt2M2 异金属四核原子簇化合物成键规律探讨 物理化学学报 1994,10,(10),887-891. 对取代苯Ph—X(X=F,OH,NH2)的价键理论研究 高等学校化学学报 1994,15,(08),1187-1189. 激光产生的新型硼烷的拓扑结构 科学通报 1994,39,(07),609-611. π Conjugation in Butadiene Conformers Chinese Journal of Chemistry 1995,13,(1),27-32. 价键结构函数与键函数——I.理论处理及甲烷的应用实例 化学学报 1995,53,(01),9-13. 价键结构函数与键函数——II.水分子的计算与分析 化学学报 1995,53,(02),116-119. Quantitative Valence Bond Studies of the Isoelectronic Series XO-3 and BF3 物理化学学报 1995,11,(08),738-740. Real Irreducible Tensorial Sets International Journal of Quantum Chemistry 1996,59,(3),173-182. 过渡金属异核原子簇化学键研究 1.VIII-VIII,VIB-VIII 族双金属原子簇电子结构 研究 化学学报 1997,55 (02),140-146. 过渡金属异核原子簇化学键研究 2.IB-VIII,IB-VIB 族金属四核原子簇电子结构 研究 化学学报 1997,55,(02),147-152 Valence Bond Study of Dissociation Behavior and Spectroscopic Constants for the Ground States of LiF and NaF Chemical Research in Chinese Universities 1998,14,(3),297-303. Spectroscopic Constants and Bonding Features of the Low-Lying States of LiB and LiB+:Comparative Study of VBSCF and MO Theory International Journal of Quantum Chemistry 1998,70,(2),283-290. Efficient Algorithm for the Spin-Free Valence Bond Theory International Journal of Quantum Chemistry 1998,67,(5),287-297. The Hybrid DFT and Molecular Orbital Study of Structure and Molecular Bonding of FeO4 and FeO-4 Journal of Molecular Structure-Theochem 1999,489,(2-3),165-176. An ab initio Molecular Orbital Study of the Electronic Spectrum and Dissociation Features of Li2F Chemical Physics 1999,243,(1-2),209-213. Chemisorption of CO at Strongly Basic Sites of MgO Solid:A Theoretical Study Journal of Physical Chemistry B 2000,104,(43),10024-10031. Theoretical Characterization of Photoisomerization Channels of Dimethylpyridines on the Singlet and Triplet Potential Energy Surfaces Chemistry-a European Journal 2001,7,(9),1927-1935. Static Polarizabilities of Copper Cluster Monocarbonyls CunCo(n=2~13)and Selectivity of CO Adsorption on Copper Clusters Journal of Physical Chemistry B 2002,106,(37),9649-9654. Organic Functionalization of the Sidewalls of Carbon Nanotubes by Diels-Alder Reactions: A Theoretical Prediction Organic Letters 2002,4,(24),4313-4315. Can the Sidewalls of Single-Wall Carbon Nanotubes be Ozonized? Journal of Physical Chemistry B 2002,106,(9),2136-2139. Valence Bond Configuration Interaction:A Practical ab initio Valence Bond Method That Incorporates Dynamic Correlation Journal of Physical Chemistry A 2002,106,(11),2721-2726. Bond Length Features of Linear Carbon Chains of Finite to Infinite Size:Visual Interpretation from Pauling Bond Orders International Journal of Quantum Chemistry 2003,94,(3),144-149. HNC—HCN 成键特征的价键理论 中国科学B辑 2003,33,(03),253-260. 富勒烯和碳纳米管稳定性与形成机理的图形理论定性研究 中国科学B辑 2003,33,(05),370-376. Studies of Solvation Free Energies of Methylammoniums and Irregular Basicity Ordering of Methylamines in Aqueous Solution by a Combined Discrete-Continuum Model Journal of Physical Chemistry A 2004,108,(19),4277-4282. Effects of Chain Length and Au Spin-Orbit Coupling on 3 (ππ*)Emission from Bridging C2-n Units:Theoretical Characterization of Spin-Forbidden Radiative Transitions in Metalcapped One-Dimensional Carbon Chains [H3Pau(C≡C)nAuPH3 Chemistry-a European Journal 2004,10,(8),1920-1925. A Density Functional Study on Nitrogen-Doped Carbon Clusters CnN-3(n=1~8) Journal of Chemical Physics 2004,121,(23),11661-11667 The Magnitude of Hyperconjugation in Ethane:A Perspective From ab initio Valence Bond Theory Angewandte Chemie,International Edition 2004,43,(15),1986-1990. VBPCM:A Valence Bond Method that Incorporates a Polarizable Continuum Model Journal of Physical Chemistry A 2004,108,(28),6017-6024. Spherical Double Electric Layer Structure and Unprecedented High Stability of the P20O20 Cage and Its Anionic Endohedral Complex Na-@ P20O20 Journal of Physical Chemistry B 2004,108,(15),4579-4581. Applications of Graphic Method to C20,C60,and Achiral Single-Wall Nanotubes International Journal of Quantum Chemistry 2004,98,(1),51-58. (BN)n 富勒烯和单层BN 纳米管的图形理论方法研究 高等学校化学学报 2004,25,(03),543-546. Computational Analyses of Singlet-Singlet and Singlet-Triplet Transitions in Mononuclear Gold-Capped Carbon-Rich Conjugated Complexes Journal of Computational Chemistry 2005,26,(12),1214-1221. Enzymatic and Catalytic Reduction of Dinitrogen to Ammonia:Density Functional Theory Characterization of Alternative Molybdenum Active Sites International Journal of Quantum Chemistry 2005,103,(3),344-353. Origins of Rotational Barriers in Hydrogen Peroxide and Hydrazine Journal of Chemical Theory and Computation 2005,1,(3),394-402. Structure and Stability of Binary Transition-Metal Clusters (NbCo)n (n≤5):A Relativistic Density-Functional Study Journal of Chemical Physics 2005,123,(6),10. 铌团簇和配合物的多面体分子轨道理论研究 高等学校化学学报 2005,26,(08),1497-1501. Structures and Electronic Properties of M2C2@C78 (M = Ti,Zr,Hf):A Density Functional Theory Study 737 Journal of Nanoscience and Nanotechnology 2007,7,(4-5),1346-1352. (ZnS)(6~12)团簇三阶非线性光学性质的理论研究 高等学校化学学报 2007,28,(06),1126-1130. 附录 张乾二院士著作目录 张乾二院士论文总目录 张乾二院士主要活动年表