主要论著目录
论文
[1]赵景总,张乾二.分光光度法中同时测定两个成分的工作曲线作图法[J].厦门大学学报(自然科学版),1956,1:1-7.
[2]张乾二,林连堂,王南钦,王银桂.AB2和AB3型分子键角变化的规律[J].厦门大学学报(自然科学版),1961,1:68-73.
[3]张乾二.有机化合物的半导体性质与其化学结构的关系[J].厦门大学学报(自然科学版),1961,8(3):211-219.
[4]张乾二.ZnS结构类型的半导体化合物禁带宽度变化的规律[J].厦门大学学报(自然科学版),1961,9(2):87-94.
[5]张乾二.对于共振论的几点看法[J].文汇报,1961.08.31,第3版.
[6]唐敖庆,孙家钟,江元生,邓从豪,刘若庄,张乾二,鄢国森,古正,戴树珊.配位势场理论的研究(Ⅰ)——正八面体场中dn组态的理论分析[J].吉林大学自然科学学报(物质结构学术讨论班),1964,3:70-118.
[7]唐敖庆,孙家钟,江元生,邓从豪,刘若庄,张乾二,鄢国森,古正,戴树珊.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[J].吉林大学自然科学学报(物质结构学术讨论班),1965,1:59-79.
[8]唐敖庆,孙家钟,江元生,邓从豪,刘若庄,张乾二,鄢国森,古正,戴树珊.配位势场理论的研究(Ⅲ)——d4、d6组态正八面体络合物能谱全分析[J].吉林大学自然科学学报(物质结构学术讨论班),1965,4:71-82.
[9]Research group on structure of matter.Studies on the ligand field theory I.An improved weak field scheme[J].Scientia Sinica(English Edition),1966,15(5):610-644.
[10]张乾二.分子轨道几何剖析——I、类共轭链分子[J].厦门大学学报(自然科学版),1978,1:15-54.
[11]张乾二.分子轨道几何剖析——Ⅱ.分子轨道“碎片法”[J].厦门大学学报(自然科学版),1978,1:55-78.
[12]张乾二,林连堂,王南钦.交替烃分子轨道图形方法[J].厦门大学学报(自然科学版),1979,2:56-64.
[13]林连堂,王南钦,张乾二.同谱分子[J].厦门大学学报(自然科学版),1979,2:65-75.
[14]王南钦,林连堂,张乾二.直链共轭高聚物分子π电子能谱的图形方法[J].厦门大学学报(自然科学版),1979,2:76-85.
[15]张乾二,林连堂,王南钦.Hückel矩阵的图形方法[J].中国科学A辑,1979,8:779-791.
[16]Zhang Q E,Lin L T,Wang N Q.Graphical method of H ü ckel matrix [J].Scientia Sinica(English Edition),1979,22(10):1169-1184.
[17]张乾二.SO(3)群—O群不可约表示基向量的变换系数[J].厦门大学学报(自然科学版),1980,19(3):117-120.
[18]张乾二,林连堂,王南钦,赖善桃.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[J].厦门大学学报(自然科学版),1981,20(2):209-220.
[19]张乾二,林连堂,王南钦,赖善桃.多面体分子轨道的理论方法——Ⅱ、球谐函数的对称化[J].厦门大学学报(自然科学版),1981,20 (2):221-225.
[20]张乾二,林连堂,王南钦,赖善桃.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[J].厦门大学学报(自然科学版),1981,20(2):226-230.
[21]程文旦,林梦海,张乾二.正二十面体分子对称性轨道[J].结构化学,1982,1(2):25-42.
[22]Zhang Q E.Symmetry determined orbital and group overlap[J].International Journal of Quantum Chemistry,1983,23(4):1479-1492.
[23]Zhang Q E.Notes on the tensor surface harmonic method[J].Journal of Molecular Structure(Theochem),1984,18(3-4):215-221.
[24]张乾二,余亚雄.多面体分子轨道群重叠法[J].分子科学与化学研究,1984,4(4):437-450.
[25]张乾二,余亚雄.原子簇化合物化学键理论的群论方法[J].科学通报,1984,2:127.
[26]李湘柱,张乾二.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[J].厦门大学学报(自然科学版),1985,24(4):464-473.
[27]李湘柱,张乾二.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[J].厦门大学学报(自然科学版),1986,25(2):165-177.
[28]Zhang Q E,Yu Y X.The bonding properties of polyhedral molecular orbitals[J].Journal of Molecular Structure(Theochem),1986,29(1-2):45-55.
[29]程文旦,黄锦顺,张乾二.桥基原子对金属—金属作用的影响[J].无机化学学报,1987,3 (4):138-142.
[30]Zhang Q E,Li X Z.Coupling coefficient for the symmetric and unitary groups[J].Journal of Physics A:Mathematical and General,1987,20(18):6185-6196.
[31]Li X Z,Zhang Q E.Isoscalr factor of symmetric group chain Sn Sn-1[J].Journal of Molecular Science,1987,5(2):113-126.
[32]Li X Z,Zhang Q E.Bonded tableau unitary group approach to the many-electron correlation problem[J].International Journal of Quantum Chemistry,1989,36(5):599-632.
[33]Li X Z,Zhang Q E.A note on permutation symmetry in many-particle systems[J].Molecular Physics,1989,67(3):525-535.
[34]Zhang Q E,Li X Z.Bonded tableau method for many-electron systems [J].Journal of Molecular Structure,1989(198)413-425.
[35]李湘柱,张乾二.多电子体系键表的酉群方法[J].中国科学B辑,1989(9):919-927.
[36]Zhang Q E,Li X Z.Improved treatment for matrix elements of spin-dependent operators[J].International Journal of Quantum Chemistry,1989,36(3):201-211.
[37]张乾二,王银桂,余亚雄.簇骼分子轨道成对定理及其应用[J].《庆祝唐敖庆教授执教五十年学术论文专集》,1990,176-181.
[38]Chen Z,Li J,Cheng W,Huang J,Liu C,Zhang Q,Lu J.A preliminary quantum chemical analysis of the nature of quasi-aromaticity of the puckered molybdenum-sulfur[Mo3S3]ring in certain[Mo3S4]4+ clusters[J].Chinese Science Bulletin,1990,35(20):1694-1701.
[39]Cheng W D,Zhang Q E,Huang J S,Lu J X.A bonding model for M3X3 molybdenum and tungsten cluster compounds MX4-nYnL9c(M =Mo,W,X = O,S,Cl,Br,Y = O,S,L = terminal ligand,n = 0,1,c = charge)[J].Polyhedron,1990,9(14):1625-1631.
[40]Li X Z,Zhang Q E.Bonded tableau and unitary group approach for many-electron problems[J].Science in China,Series B:Chemistry,Life Sciences & Earth Sciences,1990,33(3):276-287.
[41]陈志达,李隽,程文旦,黄建全,刘春万,张乾二,卢嘉锡.某些[Mo3S4]4+簇合物中[Mo3S3]簇环类芳香性本质的初探[J].科学通报,1990,4:269-273.
[42]黄锦顺,王银桂,张乾二,卢嘉锡.碎片法合成金属原子簇——Isolobal Analogy的应用和推广[J].化学学报,1990,48(4),:343-348.
[43]李湘柱,张乾二.化学子体系相互作用理论的键表方法[J].物理化学学报,1990,6(2):151-158.
[44]Chen Z D,Li J X,Liu C W,Zhang Q E,Lu J X.Localized molecular orbital studies of a series of planar monocyclopolyenes -a preliminary investigation on the use of localized molecular orbitals as a theoretical method in the analysis of the nature of aromaticity[J].Progress in Natural Science,1991,1(1):33-47.
[45]Chen Z D,Lu J X,Liu C W,Zhang Q E.Localized molecular orbitals and the problem of quasiaromaticity in trinuclear molybdenum cluster compounds with cores of the type[Mo3(μ3-X)(μ-Y)3]n+(X,Y= O,S,n=4,X=O,Y=Cl,n= 5)[J].Polyhedron,1991,10(23-24):2799-2807.
[46]Lin M H,Zhang Q E.Electronic structures of octahedral cluster halides of transition metals[M6X8]n+,[M6X12]n+ and their interstitial compounds [M6X12Z][J].Journal of Molecular Structure(Theochem),1991,74:139-147.
[47]Wu W,Zhang Q E.Some problems on the Young-Yamanouchi representation of symmetric group(Ⅰ)[J].Journal of Molecular structure,1991,7(1):54-65.
[48]Wu W,Zhang Q E.Some problems on the Young-Yamanouchirepresentation of symmetric group(Ⅱ)[J].Journal of Molecular Structure,1991,7(2):98-108.
[49]Xu X,Wang N Q,Zhang Q E.DV-Xα study of ethylene adsorbed on Ni(100)surface and nickel-graphite intercalation compound[J].Journal of Molecular Structure,1991,247:93-106.
[50]莫亦荣,王南钦,张乾二.丙烯和甲苯的超共轭效应的理论研究[J].高等学校化学学报,1991,12(10):1353-1356.
[51]吴玮,张乾二.键表的自洽场方法[J].高等学校化学学报,1991,12(11):1517-1521.
[52]Li J B,Zhang Q E.Ab initio studies on nitroxyl radical models of organic ferromagnets[J].Science in China,Series B,1992,35(11):1298-1306.
[53]Wang N Q,Xu X,Zhang Q E.Studies on the “cluster-surface analogy”:metallic slater basis sets for ab initio calculations of chemisorption[J].Journal of Molecular Structure(Theochem),1992,262:105-116.
[54]Xu X,Wang N Q,Zhang Q.E.Studies on cluster-surface analogy:ab initio calculations for the carbon monoxide/copper chemisorption system[J].Surface Science,1992,274(3):378-385.
[55]林梦海,陈明旦,张乾二.稀土元素R4OC16四面体嵌合物的化学键研究[J].高等学校化学学报,1992,13(6):784-786.
[56]莫亦荣,昊玮,李加波,张乾二.π共轭体系的全电子键表计算方法[J].科学通报,1992,11:996-999.
[57]吴玮,张乾二.对称群标准表示矩阵计算新方法[J].高等学校化学学报,1992,13(8):1122-1123.
[58]Wu W,Zhang Q E.An efficient algorithm for evaluating the standard Young-Yamanouchi orthogonal representation with two-column Young tableaux for symmetric groups[J].Journal of Physics A-Mathematical and General,1992,25:3737-3747.
[59]Mo Y R,Wu W,Zhang Q E.Valence bond description for the ground state and several low-lying excited states of LiH[J].Journal of Molecular Structure(Theochem),1993,102:237-249.
[60]Wu W,Mo Y R,Zhang Q E.On the resonance theory[J].Journal of Molecular Structure(Theochem),1993,102:227-236.
[61]Mo Y R,Wu W,Zhang Q E.Theoretical resonance energies of benzene,cyclobutadiene,and butadiene[J].Journal of Physical Chemistry,1994,98(4):10048-10053.
[62]Wu W,Zhang Q E.The orthogonal and the natural representation for symmetric groups[J].International Journal of Quantum Chemistry,1994,50(1):55-67.
[63]Xu X,Wang N Q,Chen M D,Zhang Q E.Studies on “cluster-surface analogy” -cluster model calculations for CO/Pd chemisorption system [J].Journal of Natural Gas Chemistry,1994,3(3):231-243.
[64]徐昕,王南钦,张乾二.金属上化学吸附的簇模型量子化学研究[J].化学通报,1994,4: 21-24.
[65]Mo Y R,Wu W,Zhang Q E.π conjugation in butadiene[J].Chinese Journal of Chemistry,1995,13(1):27-32.
[66]Xu X,Lu X,Wang N Q,Zhang Q E.Charge-consistency modeling of CO/NiO(100)chemisorption system[J].Chemical Physics Letters,1995,235(5,6):541-547.
[67]吕鑫,徐昕,王南钦,张乾二.氧物种在NiO(100)面吸附的DV- Xɑ簇模型研究[J].高等学校化学学报,1995,16(11):1757-1760.
[68]莫亦荣,昊玮,张乾二.价键结构函数与键函数Ⅰ..理论处理及甲烷的应用实例[J].化学学报,1995,53(1):9-13.
[69]莫亦荣,吴玮,张乾二.价键结构函数与键函数Ⅱ.水分子的计算和分析[J].化学学报,1995,53(2):116-119.
[70]吴玮,莫亦荣,张乾二.价键理论的对不变式方法——Ⅰ.对不变式的构造及s=0的Hamiltonian矩阵元表达式[J].中国科学B辑,1995,25(12):1247-1256.
[71]徐昕,王南钦,吕鑫,陈明旦,张乾二.Convergence from cluster to surface:ab initio calculations of Pdn clusters[J].Science in China,Ser.B,1995,38(9):1038-1045.
[72]Mo Y R,Zhang Q E.The correlation between theoretical and experimentally estimated resonance energies[J].Journal of Molecular Structure(Theochem),1995,357(1-2):171-176.
[73]Mo Y R,Zhang Q E.Model to study delocalization[J].Journal of the Chemical Society,Faraday Transactions,1995,91(2):241-243.
[74]Lu X,Liao M S,Xu X,Wang N Q,Zhang Q E.A relativistic density functional study of early transition metal group III B -V B dimers[J].Chemical Research in Chinese Universities,1996,12(2):175-183.
[75]Zhong S J,Wang Y G,Zhang Q E.Symmetry reduction of the matrix elements of a two-particle operator[J].International Journal of Quantum Chemistry,1996,60(4):833-842.
[76]Zhong S J,Wang Y G,Zhang Q E.Real irreducible tensorial sets[J].International Journal of Quantum Chemistry,1996,58:173-182.
[77]莫亦荣,吴玮,张乾二.价键理论新进展[J].高等学校化学学报,1996,17(7):1119-1126.
[78]吴玮,吴安安,莫亦荣,张乾二.Paired-permanent approach to valence bond theory[J].Science in China,Ser.B,1996,39(5):456-467.
[79]Cao Z X,Wu W,Zhang Q E.Valence bond study on excited states of molecules-bonding features of the low-lying states of molecule B2[J].Science in China Series B-Chemistry,1997,40(5):548-553.
[80]Liao M S,Zhang Q E.A theoretical study of complexes MHx2- and MCly2- in crystalline A2MHx and A2MCly compounds(A = alkali,alkaline earth,M = Ni,Pd,Pt,x = 2,4,6,y = 4,6)[J].Inorganic Chemistry,1997,36:396-405.
[81]Zhong S J,Wang Y G,Zhang Q E.Analogy between real irreducible tensor operator and molecular two-particle operator[J].Theoretical Chemistry Accounts,1997,96(2):135-139.
[82]曹泽星,吴玮,张乾二.分子激发态的价键理论研究——B2分子低激发态的成键特征[J].中国科学B辑,1997,27(5):463-467.
[83]林梦海,张乾二.过渡金属异核原子簇化学键研究1.Ⅷ-Ⅷ,VI B-Ⅷ族双金属原子簇电子结构研究[J].化学学报,1997,55:140-146.
[84]林梦海,张乾二.过渡金属异核原子簇化学键研究2.IB-Ⅷ,IB-VI B族金属四核原子簇电子结构研究[J].化学学报,1997,55:147-152.
[85]Cao Z X,Wu W,Zhang Q E.Spectroscopic constants and bonding features of the low-lying states of LiB and LiB+:comparative study of VBSCF and MO theory[J].International Journal of Quantum Chemistry,1998,70(2):283-290.
[86]Cao Z X,Wu W,Zhang Q E.Construction and applications of symmetrized valence bond wave functions[J].International Journal of Quantum Chemistry,1998,66(1):1-7.
[87]Liao M S,Lu X,Zhang Q E.Cyanide adsorbed on coinage metal electrodes:a relativistic density functional investigation[J].International Journal of Quantum Chemistry,1998,67(3):175-185.
[88]Liao M S,Zhang Q E.Dissociation of methane on different transition metals[J].Journal of Molecular Catalysis A:Chemical,1998,136(2):185-194.
[89]Liao M S,Zhang Q E.Electric field-induced shifts of vibrational frequencies of CO adsorbed on Ni,Pd,Pt,Cu,Ag and Au metal(100)surfaces.A theoretical comparative study[J].Journal of the Chemical Society,Faraday Transactions,1998,94(9):1301-1308.
[90]Lu X,Xu X,Wang N Q,Zhang Q E,Ehara M,Nakatsuji H.Cluster modeling of metal oxides:how to cut out a cluster?[J].Chemical Physics Letters,1998,291(3-4):445-452.
[91]Lu X,Xu X,Wang N Q,Zhang Q E.An ab initio study of N2O decomposition on MgO catalyst[J].Chinese Chemical Letters,1998,9(6):583-586.
[92]Wu W,Wu A A,Mo Y R,Lin M H,Zhang Q E.Efficient algorithm for the spin-free valence bond theoy.I.New strategy and primary expressions[J].International Journal of Quantum Chemistry,1998,67(5):287-297.
[93]Xu X,Nakatsuji H,Ehara M,Lu X,Wang N Q,Zhang Q E.Cluster modeling ofmetal oxides:the influence of the surrounding point charges on the embedded cluster[J].Chemical Physics Letters,1998,292(3):282-288.
[94]宋凌春,吴玮,林梦海,张乾二.对称群标准正交不可约表示矩阵计算新方法的程序化[J].厦门大学学报(自然科学版),1998,37(2):209-216.
[95]曹泽星,吴玮,张乾二.Valence bond theoretical study for chemical reactivity[J].Science in China,Ser.B,1998,41(6):660-669.
[96]Cao Z X,Wu W,Zhang Q E.The hybrid DFT and molecular orbital study of structure and molecular bonding of FeO4 and FeO4-[J].Journal of Molecular Structure(Theochem),1999,489(2-3):165-176.
[97]Cao Z X,Xian H,Wu W,Zhang Q E.Visual valence bond rules for chemical reactions[J].Theoretical Chemistry Accounts,1999,101(5):352-358.
[98]Cao Z X,Xian H,Wu W,Zhang Q E.An ab initio molecular orbital study of the electronic spectrum and dissociation features of Li2F[J].Chemical Physics,1999,243(1-2):209-213.
[99]Liao M S,Zhang Q E.Application of an improved point-charge model to study the crystal Hg2F2[J].Journal of Solid State Chemistry,1999,146(1):239-344.
[100]Lu X,Xu X,Wang N Q,Zhang Q E.Bonding of NO2 to the Au atom and Au(111)surface:A quantum chemical study[J].Journal of Physical Chemistry A,1999,103(50):10969-10974.
[101]Lu X,Xu X,Wang N Q,Zhang Q E.Convergence from clusters to the bulk solid:Ab initio calculations of(MgO)x(x=2-16)clusters[J].International Journal of Quantum Chemistry,1999,73(4):377-389.
[102]Lu X,Xu X,Wang N Q,Zhang Q E,Ehara M,Nakatsuji H.Heterolytic adsorption of H2 on ZnO(1010)surface:An ab initio SPC cluster model study[J].Journal of Physical Chemistry B,1999,103(14):2689-2695.
[103]Xu X,Lu X,Wang N Q,Zhang Q E,Ehara M,Nakatsuji H.CASSCF study of bonding in NiCO and FeCO[J].International Journal of Quantum Chemistry,1999,72(3):221-231.
[104]Xu X,Nakatsuji H,Lu X,Ehara M,Cai Y,Wang N Q,Zhang Q E.Cluster modeling of metal oxides:case study of MgO and the CO MgO adsorption system.Theoretical Chemistry Accounts,1999,102(1-6):170-179.
[105]莫亦荣,林梦海,吴玮,张乾二,Schleyer,P.v.R.轨道去除方法及其应用[J].中国科学B辑,1999,29(2):148-154.
[106]莫亦荣,林梦海,昊玮,张乾二,Schleyer,P.v.R.Orbital deletion procedure and its applications[J].Science in China Series B-Chemistry,1999,42(3):253-260.
[107]Chen M D,Huang R B,Zheng L S,Zhang Q E,Au C T.A theoretical study for the isomers of neutral,cationic and anionic phosphorus clusters P5,P7, P9[J].Chemical Physics Letters,2000,325(1-3):22-28.
[108]Lu X,Xu X,Wang N Q,Zhang Q E.Chemisorption of CO at strongly basic sites of MgO solid:A theoretical study[J].Journal of Physical Chemistry B,2000,104(43):10024-10031.
[109]Xian H,Cao Z X,Xu X,Lu X,Zhang Q E.Theoretical study of low-lying electronic states of CuO and CuO-[J].Chemical Physics Letters,2000,326(5-6):485-493.
[110]莫亦荣,林梦海,吴玮,张乾二.块定域波函数方法及其应用[J].化学学报,2000,58(2):218-221.
[111]Cao Z X,Zhang Q E,Peyerimhoff S.D.Theoretical characterization of photoisomerization channels of dimethylpyridines on the singlet and triplet potential energy surfaces[J].Chemistry-a European Journal,2001,7(9):1927-1935.
[112]Chen M D,Liu M L,Luo H B,Zhang Q E,Au C T.Geometric structures and structural stabilities of neutral sulfur clusters[J].Journal of Molecular Structure(Theochem),2001,548:133-141.
[113]LuX,Fu G,Wang N Q,Zhang Q E,Lin M C.A theoretical study of HN3 reaction with the C(100)-2 x 1 surface[J].Chemical Physics Letters,2001,343(3-4):212-218.
[114]Lu X,Lin M C,Xu X,Wang N Q,Zhang Q E.Diels-Alder addition of some 6-and 5-member ring aromatic compounds on the Si(001)-2 × 1 surface:dependence of the binding energy on the resonance energy of the aromatic compounds[J].Science in China,Series B:Chemistry,2001,44(5):473-477.
[115]Lu X,Lin M C,Xu X,Wang N Q,Zhang Q E.Theoretical study of[4+2]cycloadditions of some 6-and 5-member ring aromatic compounds on the Si(001)-2 x 1 surface:correlation between binding energy and resonance energy[J].Physchemcomm,2001,13:3.
[116]林梦海,王艺平,顾勇冰,张乾二.纳米尺寸合金Ti-Ni,Zr-Ni结构与有机多烯分子的等瓣相似[J].厦门大学学报(自然科学版),2001,40 (2): 381-386.
[117]宋凌春,罗彦,董昆明,吴玮,莫亦荣,张乾二.价键理论的对不变式方法——Ⅱ.无自旋价键计算程序Xiamen[J].中国科学B辑,2001,31(6):553-560.
[118]宋凌春,吴玮,曹泽星,张乾二.价键理论中的组态相互作用[J].高等学校化学学报,2001,22(11):189-1897.
[119]Cao Z X,Wang Y J,Zhu J,Wu W,Zhang Q E.Static polarizabilities of copper cluster monocarbonyls CunCO(n=2-13)and selectivity of CO adsorption on copper clusters[J].Journal of Physical Chemistry B,2002,106(37):9649-9654.
[120]Cao Z X,Wu W,Zhang Q.E.Electronic structure of osmium dinitrides and dinitrogen molecule activation by the osmium atom[J].Molecular Physics,2002,100(4):517-522.
[121]Lu X,Tian F,Feng Y B,Xu X,Wang N Q,Zhang Q E.Sidewall oxidation and complexation of carbon nanotubes by base-catalyzed cycloaddition of transition metal oxide:a theoretical prediction[J].Nano Letters,2002,2(11):1325-1327.
[122]Lu X,Tian F,Wang N Q,Zhang Q E.Organicfunctionalization of the sidewalls of carbon nanotubes by Diels-Alder reactions:A theoretical prediction[J].Organic Letters,2002,4(24):4313-4315.
[123]Lu X,Xu X,Wang N Q,Zhang Q E.A DFT study of the 1,3-dipolar cycloadditions on the C(100)-2x1 surface[J].Journal of Organic Chemistry,2002,67(2):515-520.
[124]Lu X,Xu X,Wang N Q,Zhang Q E,Lin M H.High charge flexibility of the surface dangling bonds on the Si(111)-7x7 surface and NH3 chemisorption:a DFT study[J].Chemical Physics Letters,2002,335(3-4):364-370.
[125]Lu X,Zhang L L,Xu X,Wang N Q,Zhang Q E.Can the sidewalls of single-wall carbon nanotubes be ozonized?[J].Journal of Physical Chemistry B,2002,106(9):2136-2139
[126]Mo Y R,Song L C,Wu W,Cao Z X,Zhang Q E.Electronic delocalization:a quantitative study from modem ab initio valence bond theory[J].Journal of Theoretical & Computational Chemistry,2002,1(1):137-151.
[127]Tan K,Lin M H,Wang N Q,Zhang Q E.Interatomic potentials for NiZr alloys from experimental and ab initio calculations[J].Chemical Research in Chinese Universities,2002,18(1):38-41.
[128]Wu W,Song L C,Cao Z X,Zhang Q E,Shaik,S.Valence bond configuration interaction:A practical ab initio valence bond method that incorporates dynamic correlation[J].Journal of Physical Chemistry A,2002,106(11):2721-2726.
[129]Zhang C J,Xu X,Wu H S,Zhang Q E.Geomerty optimization of Cn(n=2-30)with genetic algorithm[J].Chemical Physics Letters,2002,364(3-4):213-219.
[130]宋凌春,鲁兰原,吴玮,曹泽星,张乾二从头算VB-MP2组合方法[J].高等学校化学学报,2002,23(11):2133-2136.
[131]Cao Z X,Wan H L,Zhang Q E.Density functional characterization of N2 dissociation on the step of ruthenium clusters[J].Journal of Chemical Physics,2003,119(17):9178-9182.
[132]Cao Z X,Wu W,Zhang Q E.Bond length features of linear carbon chains of finite to infinite size:visual interpretation from Pauling bond orders[J].International Journal of Quantum Chemistry,2003,94(3):144-149.
[133]Cao Z X,Zhang Q E.Is the FeC3- cluster linear?Theoretical study of the equilibrium structure and bonding of FeC3-[J].International Journal of Quantum Chemistry,2003,94(3):275-279.
[134]Cao Z X,Zhou Z H,Wan H L,Zhang Q E.Density functional calculations on the binding of dinitrogen to the FeFe cofactor in Fe-only nitrogenase:FeFeCo(μ6N2)as intermediate in nitrogen fixation[J].Inorganic Chemistry,2003,42(22):6986-6988.
[135]Liao X L,Mo Y R,Wu W,Zhang Q E.Ab initio VB studies of the ground and low-lying excited states of BeH and BH[J].Chinese Journal of Chemistry,2003,21(8):1005-1010.
[136]Lu X,Tian F,Wang N Q,Zhang Q E.Hydroboration and hydrogenation of single-walled carbon nanotubes:A ONIOM2 study [J].Abstracts of Papers of the American Chemical Society,2003,225,U513-514.
[137]Lu X,Tian F,Xu X,Wang N Q,Zhang Q E.A theoretical exploration of the 1,3-dipolar cycloadditions onto the sidewalls of(n,n)armchair single-wall carbon nanotubes[J].Journal of American Chemical Society,2003,125(34):10459-10464.
[138]Lu X,Wang X L,Yuan Q H,Zhang Q E.Diradical mechanisms for the cycloaddition reactions of 1,3-butadiene,benzene,thiophene,ethylene,and acetylene on a Si(111)-7x7 surface[J].Journal of American Chemical Society,2003,125(26):7923-7929.
[139]Lu X,Yuan Q H,Zhang Q E.Sidewall-epoxidation of single-walled carbon nanotubes:a theoretical prediction[J].Organic Letters,2003,5(19):3527-3530.
[140]Mo Y R,Schleyer P V,Wu W,Zhang Q E,Gao J L.Importance of electronic delocalization on the C-N bond rotation in HCX(NH2)(X = O,NH,CH2,S,and Se).Journal of Physical Chemistry A,2003,107(46):10011-10018.
[141]Mo Y R,Wu W,Zhang Q E.Study of intramolecular electron transfer with a two-state model based on the orbital deletion procedure[J].Journal of Chemical Physics,2003,119(13):6448-6456.
[142]Zhang C J,Cao Z X,Lin C D,Zhang Q E.Qualitatively graph-theoretical study on stability and formation of fullerenes and nanotubes[J].Science in China Series B-Chemistry,2003,46(6):513-520.
[143]Zhu J,Cao Z X,Zhang Q E.Theoretical study on reactions of O3+ and N2:novel routes to dinitrogen bond activation[J].Chemical Physics Letters,2003,377(1-2):184-188.
[144]Lu X,Tian F,Zhang Q E.The[2+1]cycloadditions of dichlorocarbene,silylene,germylene,and oxycarbonylnitrene onto the sidewall of armchair(5,5)single-wall carbon nanotube[J].Journal of Physical Chemistry B,2003,107:8388-8391。
[145]Cao Z J,Lin M H,Zhang Q E,Mo Y R.Studies of solvation free energies of methylammoniums and irregular basicity ordering of methylamines in aqueous solution by a combined discrete-continuum model [J].Journal of Physical Chemistry A,2004,108(19):4277-4282.
[146]Cao Z X,Zhang Q E.Effects of chain length and Au spin-orbit coupling on3(π π*)emission from bridging Cn2-units:theoretical characterization of spin-forbidden radiative transitions in metal-capped one-dimensional carbon chains[H3PAu(C = C)nAuPH3][J].Chemistry-a European Journal,2004,10(8):1920-1925.
[147]Lu X,Zhu M P,Wang X L,Zhang Q E.Producing reactive species on Si(100),Ge(100),and Si(111)surfaces by attachments of diacetylenes[J].Journal of Physical Chemistry B,2004,108(14):4478-4484.
[148]Mo Y R,Song L C,Wu W,Zhang Q E.Charge transfer in the electron donor-acceptor complex BH3NH3[J].Journal of American Chemical Society,2004,126(12):3974-3982.
[149]Mo Y R,Wu W,Song L C,Lin M H,Zhang Q E,Gao J L.The magnitude of hyperconjugation in ethane:A perspective from ab initio valence bond theory[J].Angewandte Chemie International Edition,2004,43(15):1986-1990.
[150]Song L C,Wu W,Zhang Q E,Shaik,S.A practical valence bond method:a configuration interaction method approach with perturbation theoretic facility[J].Journal of Computational Chemistry,2004,25(4):472-478.
[151]Song L C,Wu W,Zhang Q E,Shaik S.VBPCM:A valence bond method that incorporates a polarizable continuum model[J].Journal of Physical Chemistry A,2004,108(28):6017-6024.
[152]Zhang C J,Cao Z X,Wum H S,Zhang Q E.Linear and nonlinear feature of electronic excitation energy in carbon chains HC2n+ H and HC2n+ H[J].International Journal of Quantum Chemistry,2004,98(3):299-308.
[153]Zhang L L,Wu W,Mo Y R,Zhang Q E.Applications of graphic method to C20,C60,and achiral single-wall nanotubes[J].International Journal of Quantum Chemistry,2004,98(l):51-58.
[154]曹志霁,莫亦荣,林梦海,张乾二.XH-NH3(X=F,Cl,Br)质子传递的溶剂效应:簇模型,连续介质模型和离散-连续组合模型的比较[J].化学学报,2004,62 (18):1683-1688.
[155]曹志霁,王朝杰,谭凯,林梦海,张乾二.用离散-连续模型计算NH2-,NH3和NH4+的溶剂化自由能[J].高等学校化学学报,2004,25(1):116-119.
[156]柯宏伟,张乾二.(BN)n富勒烯和单层BN纳米管的图形理论方法研究[J].高等学校化学学报,2004,25(3):543-546.
[157]王娴,林梦海,张乾二.过渡金属纯簇和混合簇的密度泛函研究:Nb4 ,Co4和Nb2Co2[J].化学学报,2004,62(18):1689-1694.
[158]曾阔,张敬来,曹泽星,张乾二.M+-C6H6复合物结构与成键性质的理论研究[J].结构化学,2004,23(9):1051-1055.
[159]Cao Z X,Zhang Q E.Computational analyses of singlet-singlet and singlet-triplet transitions in mononuclear gold-capped carbon-rich conjugated complexes[J].Journal of Computational Chemistry,2005,26(12):1214-1221.
[160]Cao Z X,Zhou Z H,Wan H L,Zhang Q E.Enzymatic and catalytic reduction of dinitrogen to ammonia:Density functional theory characterization of alternative molybdenum active sites[J].International Journal of Quantum Chemistry,2005,103(3):344-353.
[161]Song L C,Lin Y C,Wu W,Zhang Q E,Mo Y R.Steric strain versus hyperconjugative stabilization in ethane congeners[J].Journal of Physical Chemistry A,2005,109 (10) : 2310-2316.
[162]Song L C,Mo Y R,Zhang Q E,Wu W.XMVB*:A program for ab initio nonorthogonal valence bond computations[J].Journal of Computational Chemistry,2005,26(5):514-521.
[163]Tan K,Lin M H,Wang N Q,Zhang Q E.Reduction of nitric oxide over rutile-supported Cu surfaces:A quantum chemical study[J].Chinese Journal of Chemistry,2005,23(11):1479-1482.
[164]Wang X,Cao Z X,Lu X,Lin M H,Zhang Q E.Structureand stability of binary transition-metal clusters(NbCo)(n)(n<=5):A relativistic density-functional study[J].Journal of Chemical Physics,2005,123(6):064315.
[165]Xu X F,Cao Z X,Zhang Q E.Theoretical study of photoinduced singlet and triplet excited states of 4-dimethylaminobenzonitrile and its derivatives [J].Journal of Chemical Physics,2005,122(19):194.
[166]Cao Z X,Jin X,Zhou Z H,Zhang Q E.Protonation of metal-bound alpha-hydroxycarboxylate ligand and implication for the role of homocitrate in nitrogenase:Computational study of the oxy-bidentate chelate ring opening[J].International Journal of Quantum Chemistry,2006,106(9):2161-2168.
[167]Chen M D,Li X B,Yang J,Zhang Q E,Au C T.A density functional study on beryllium-doped carbon dianion clusters CnBe2(n=4-14)[J].Journal of Physical Chemistry A,2006,110(13):4502-4508.
[168]Xu X F,Cao Z X,Zhang Q E.Computational characterization of low-lying states and intramolecular charge transfers in N-phenylpyrrole and the planar-rigidized fluorazene[J].Journal of Physical Chemistry A.
[169]Huang T T,Tan K,Lin M H,Zhang Q E.CVD reactions of TiCl4 with ammonia:a quantum chemical study[J].Chinese Journal of Chemistry,2007,25(7):910-912.
[170]Xu X,Cao Z X,Zhang Q E.What definitively controls the photochemical activity of methylbenzonitriles and methylanisoles?Insights from theory[J].Journal of Physical Chemistry A.
[171]Chen Z H,Zhang Q E,Wu W.A new algorithm for inactive orbital optimization in valence bond theory[J].Science in China Series B-Chemistry,2009,52(11):1879-1884.
[172]Zhang X,Zhou G W,Tan K,Guo G C,Lin M H,Zhang Q E.Hyperpolarizabilities of chelidamic acid complexes Mm(C7H3O5N)n(M=Cu,Ag):theoretical analysis[J].Chinese Journal of Chemistry,2009,27(11):2113-2120.
[173]Qi J Y,Chen M D,Wu W,Zhang Q E,Au C.T.Parity alternation of interstellar molecules cyanopolyynes HCnN(n=1-17)[J].Chemical Physics,2009,364(1-3):31-38.
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