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张乾二院士论文全文选集3

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),68-733

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1964,3,779

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1965,1,5922

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),15-5442

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),55-7884

同谱分子　厦门大学学报（自然科学版）1979,(02),65-75106

Hückel矩阵的图形方法学　中国科学A辑1979,(08),779-791115

交替烃分子轨道图形方法　厦门大学学报（自然科学版）1979,(02),56-64129

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),209-220137

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),221-225147

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),226-230152

Symmetry Determined Orbital and Group Overlap　International Journal of Quantum Chemistry 1983,23,(4),1479-1492157

Notes on the Tensor Surface Harmonic Method　THEOCHEM 1984,18,(3-4),215-221171

多面体分子轨道群重叠法　分子科学与化学研究　1984,4,(4),437-450178

原子簇化合物化学键理论的群论方法　科学通报　1984,(02）,127192

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),464-473193

The Bonding Properties of Polyhedral Molecular Orbitals　THEOCHEM 1986,29,(1-2),45-55203

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),165-177214

Studies of Bonding Properties of Incomplete Metallic Cobane-Type Cluster Compounds Containing the M3X4-n Core　Polyhedron 1989,8,(23),2785-2789224

Bonded Tableau Unitary Group Approach to the Many-Electron Correlation Problem　International Journal of Quantum Chemistry 1989,36,(5),599-632232

A Note on Permutation Symmetry in Many-Particle Systems　Molecular Physics 1989,67,(3),525-535268

Bonded Tableau Method for Many-Electron Systems　Journal of Molecular Structure 1989,198,413-425281

多电子体系键表的酉群方法　中国科学B辑　1989,(09),919-927293

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　1989,176-181303

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),243-248311

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),343-348317

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),151-158324

Electronic Structures of Octahedral Cluster Halides of Transition Metals[M6X8]n+,[M6X12]n+and Their Interstital Compounds[M6X12Z]　THEOCHEM 1991,74,139-147332

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),5384-5386340

键表的自洽场方法　高等学校化学学报　1991,12,(11),1517-1521345

Studies on the"Cluster-Surface Analogy":Metallic Slater Basis Sets for ab initio Calculations of Chemisorption　Journal of Molecular Structure(Theochem)1992,94,105-116352

π共轭体系的全电子键表计算方法　科学通报　1992,(11),996-999362

Valence Bond Description for the Ground State and Several Low-Lying Excited States of LiH　THEOCHEM 1993,102,237-249367

On the Resonance theory　THEOCHEM 1993,102,227-236385

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),540-544400

Valence Bond Studies of N2O4　THEOCHEM 1994,121,173-178407

Theoretical Resonance Energies of Benzene,Cyclobutadiene,and Butadiene　Journal of Physical Chemistry 1994,98,(40),10048-10053414

The Orthogonal and Natural Representation for Symmetric Group　International Journal of Quantum Chemistry 1994,50,(1),55-67427

金属上化学吸附的簇模型量子化学研究　化学通报　1994,(04),21-24440

Hg-Hg Bonding in Mercurous Hg(I)2L2 Compounds:the Influence of Ligand Electro-negativity　THEOCHEM 1995,358,195-203445

Properties and Stabilities of MX,MX2,and M2X2 Compounds(M=Zn,Cd,Hg;X=F,C1,Br,I)　Inorganic Chemistry 1995,34,(22),5597-605457

Charge-Consistency Modelling of CO/NiO(100)Chemisorption System　Chemical Physics Letters 1995,235,(5,6),541-547480

价键理论的对不变式方法　中国科学B辑　1995,25,(12),1247-1256489

Symmetry Reduction of the Matrix Elements of a Two-Particle Operator　International Journal of Quantum Chemistry 1996,60,(4),833-842500

价键理论新进展　高等学校化学学报　1996,17,(07),1119-1126513

Paired-Permanent Approach to Valence Bond Theory　Science in China,Ser.B 1996,39,(05),456-467523

Analogy Between Real Irreducible Tensor Operator and Molecular Two-Particle Operator　Theoretical Chemistry Accounts 1997,96,(2),135-139535

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),463-467545

Construction and Applications of Symmetrized Valence Bond Wave Functions　International Journal of Quantum Chemistry 1998,66,(1),1-7551

Visual Valence Bond Rules for Chemical Reactions　Theoretical Chemistry Accounts 1999,101,(5),352-358562

化学反应的价键理论研究　中国科学B辑　1999,29,(01),8-16574

轨道去除方法及其应用　中国科学B辑　1999,29,(02),148-154584

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),10069-10075591

价键理论的对不变式方法　中国科学B辑　2001,31,(06),553-560604

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),24-29613

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),10459-10464621

Diradical Mechanisms for the Cycloaddition Reactions of 1,3-Butadiene,Benzene,Thiophene,Ethylene and Acetylene on Si(111)-7×7 Surface　Journal of the American Chemical Society 2003,125,(26),7923-7929633

Parity Alternation in the Linear Ground-State Beryllium-Doped Carbon Clusters BeCn-(n=1-8)　International Journal of Mass Spectrometry 2006,253,(1-2),30-37648

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),1740-1748662

张乾二院士论文摘要选集684

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),87-94684

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),650-657685

A Bonding Model for M3X3 Molybdenum and Tungsten Cluster Compounds MX4-nYnL9c　Polyhedron 1990,9,(14),1625-1631686

第二过渡金属双核物的从头算研究　化学学报　1990,48,(08),742-747687

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),24-34688

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),330-337689

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),1353-1356690

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),784-786691

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),1122-1123692

H3势能面的键表方法计算　高等学校化学学报　1992,13,(03),386-389693

Bond-Distorted Orbitals and Their Application to Benzene　Chemical Research in Chinese Universities 1993,9,(4),335-338694

Mechanism of Methanol Decomposition on Clean and Oxygen-Modified Fe,Cu Surfaces:Bond-Order Conversion Approach　Journal of Natural Gas Chemistry 1993,2,(3),185-194695

Valence Bond Description for Structures of Ozone,Sulfur Dioxide and Nitrite　Chinese Journal of Chemistry 1993,11,(6),490-498696

Bond Order Conservation Approach to the Decomposition of Methanol on Fe and Cu Surfaces　催化学报　1993,（增刊）,187-192697

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),1000-1003698

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),466-470699

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),887-891700

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),1187-1189701

激光产生的新型硼烷的拓扑结构　科学通报　1994,39,(07),609-611702

π Conjugation in Butadiene Conformers　Chinese Journal of Chemistry 1995,13,(1),27-32703

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),9-13704

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),116-119705

Quantitative Valence Bond Studies of the Isoelectronic Series XO3 and BF3　物理化学学报　1995,11,(08),738-740706

Real Irreducible Tensorial Sets　International Journal of Quantum Chemistry 1996,59,(3),173-182707

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),140-146708

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),147-152709

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),297-303710

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),283-290711

Efficient Algorithm for the Spin-Free Valence Bond Theory　International Journal of Quantum Chemistry 1998,67,(5),287-297712

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),165-176713

An ab initio Molecular Orbital Study of the Electronic Spectrum and Dissociation Features of Li2F　Chemical Physics 1999,243,(1-2),209-213714

Chemisorption of CO at Strongly Basic Sites of MgO Solid:A Theoretical Study　Journal of Physical Chemistry B 2000,104,(43),10024-10031715

Theoretical Characterization of Photoisomerization Channels of Dimethylpyridines on the Singlet and Triplet Potential Energy Surfaces　Chemistry-a European Journal 2001,7,(9),1927-1935716

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),9649-9654717

Organic Functionalization of the Sidewalls of Carbon Nanotubes by Diels-Alder Reactions:A Theoretical Prediction　Organic Letters 2002,4,(24),4313-4315718

Can the Sidewalls of Single-Wall Carbon Nanotubes be Ozonized?　Journal of Physical Chemistry B 2002,106,(9),2136-2139719

Valence Bond Configuration Interaction:A Practical ab initio Valence Bond Method That Incorporates Dynamic Correlation　Journal of Physical Chemistry A 2002,106,(11),2721-2726720

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),144-149721

HNC—HCN成键特征的价键理论　中国科学B辑　2003,33,(03),253-260722

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),370-376723

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),4277-4282724

Effects of Chain Length and Au Spin-Orbit Coupling on3(ππ*)Emission from Bridging C2-n Units:Theoretical Characterization of Spin-Forbidden Radiative Transitions in Metal-capped One-Dimensional Carbon Chains[H3Pau(C≡C)nAuPH3　Chemistry-a European Journal 2004,10,(8),1920-1925725

A Density Functional Study on Nitrogen-Doped Carbon Clusters CnN-3(n=1～8)　Journal of Chemical Physics 2004,121,(23),11661-11667726

The Magnitude of Hyperconjugation in Ethane:A Perspective From ab initio Valence Bond Theory　Angewandte Chemie,International Edition 2004,43,(15),1986-1990727

VBPCM:A Valence Bond Method that Incorporates a Polarizable Continuum Model　Journal of Physical Chemistry A 2004,108,(28),6017-6024728

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),4579-4581729

Applications of Graphic Method to C20,C60,and Achiral Single-Wall Nanotubes　International Journal of Quantum Chemistry 2004,98,(1),51-58730

(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),543-546731

Computational Analyses of Singlet-Singlet and Singlet-Triplet Transitions in Mononuclear Gold-Capped Carbon-Rich Conjugated Complexes　Journal of Computational Chemistry 2005,26,(12),1214-1221732

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),344-353733

Origins of Rotational Barriers in Hydrogen Peroxide and Hydrazine　Journal of Chemical Theory and Computation 2005,1,(3),394-402734

Structure and Stability of Binary Transition-Metal Clusters(NbCo)n(n≤5):A Relativistic Density-Functional Study　Journal of Chemical Physics 2005,123,(6),10735

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),1497-1501736

Structures and Electronic Properties of M2C2@C78(M=Ti,Zr,Hf):A Density Functional Theory Study　Journal of Nanoscience and Nanotechnology 2007,7,(4-5),1346-1352737

（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),1126-1130738

附录741

张乾二院士著作目录741

张乾二院士论文总目录752

张乾二院士主要活动年表777