江元生
高分子统计理论、配位场理论、分子轨道图形理论
个性化签名
- 姓名:江元生
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学术头衔:
博士生导师, 中国科学院院士
- 职称:-
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学科领域:
物理化学
- 研究兴趣:高分子统计理论、配位场理论、分子轨道图形理论
江元生,1931年生。1953年7月毕业于武汉大学化学系,保送吉林大学化学系研究生,1956年7月留校任助教。1959年为讲师,1978年为副教授,同年12月为教授, 1981年为博士生导师。1983年3月作为交换学者赴美国康乃尔大学进行合作研究一年。1985年为博士后导师。1992年起,任教南京大学化学系。他是中国化学会第20、21、22届理事,第23届常务理事,《化学学报》、《中国化学》、《化学物理》、《化学进展》、《有机化学》编委,《物理化学报》副主编,《结构化学》、《J. Theor. Compt. Chem.》和《PCCP》顾问编委。1984年被授予国家级有突出贡献的中青年专家。1991年当选为中国科学院院士。2005年为国际数学化学科学院院士。
江元生教授长期在高校从事教学和科研工作,在高分子统计理论、配位场理论、分子轨道图形理论等方面取得了一系列开创性成果。20世纪60年代曾发表交联高聚物的凝胶量公式;解决过点群`耦合系数计算中不可约表示重复出现的问题。70年代,发展了化学图论方法及其应用。90年代,实现了中等尺寸共轭分子的价键模型精确计算,并扩大至介观长链体系,开展了大分子计算方法和应用研究。江元生教授在1982年和1987年两次获得国家自然科学一等奖。1999年获教育部科技进步一等奖。2005年获得何梁何利基金科学与技术进步奖。
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710
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成果数
16
江元生, Jing Ma, *, Shuhua Li, and Yuansheng Jiang
Macromolecules 2002, 35, 1109-1115,-0001,():
-1年11月30日
The chain length dependence of excitation energies of oilgomers of polyene, p-phenylene, pentafulvene, cyclopentadiene, pyrrole, furan, silole, phosphole, and thiophene was studied employing the time-dependent density functional theory with B3LYP functional. Band gaps and effective conjugation lengths of the corresponding polymers were obtained by extrapolating vertical excitation energies of trimers through pentamers to infinite chain length. Polypentafulvene, polycyclopentadiene, polysilole, and polyphosphole were predicted to have smaller band gaps than polythiophene, and polypentafulvene has the smallest band gap. Among the studied cyclopentadiene-based polymers, those with the third row heteroatoms were found to have narrower band gaps than their second row counterparts.
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江元生, Yong Pei, Jing Ma, * and Yuansheng Jiang
Langmuir 2003, 19, 7652-7661,-0001,():
-1年11月30日
Quantumchemistry and molecular mechanics calculations are performed to study formation mechanisms and packing structures of octadecanal and octadecene monolayers on Si(111). The radical chain mechanism is investigated by density functional theory with cluster models. Transition states of key steps involving abstracting a neighboring hydrogen atom from the surface are confirmed with the six-membered ring structures. Energy barriers for abstractions of the surface H to form new reactive surface Si radicals in the substitution of Si(111) via Si-O and Si-C linkages are 18.05 and 14.97 kcal/mol, respectively. Based on the radical chain mechanism, we investigate the linear and zigzag acking structures of alkoxyl chains on Si(111) with substitution percentages of 50%, 66.7%, and 75% using a series of two-dimensional repeating cells. By comparison of packing energies of octadecanoyl chains at different substitution percentages, 66.7% is predicted to be an optimal substitution ercentage, which agrees with experimental observations. At this surface substitution, packing structures of the monolayer such as tilt angles and film thickness are well correlated with experimental data. The difference in packing structures between monolayers on Si(111) via Si-Oand Si-C linkages is rationalized by their different van der Waals radii of surface linkage groups and tilt angles of chains.
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江元生, Guiling Zhang, †, ‡, Jing Ma, *, † and Yuansheng Jiang†
J. Phys. Chem. B 2005, 109, 13499-13509,-0001,():
-1年11月30日
The effects of charge-doping and boron and phosphorus substitution on the electronic structures and band gaps of polysilane, poly(vinylenedisilanylene), and poly(butadienylenedisilanylene) were theoretically investigated by using density functional theory and time-dependent density functional theory. Band gaps of polymers were estimated both by extrapolations from excitation energies of oligomers up to 30 units and by calculations with the periodic boundary condition. It was found that charge-doping in the polysilane decreases the band gap more significantly than B and P substitutions. However, Si-Si bonds are easily broken by charge-doping. In contrast, B and P substitutions exert little influence on the strength of Si-Si bonds. From natural bond orbital analysis, it was concluded that charge-doping and heteroatom substitution bring about a lowering of the band gap in
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【期刊论文】DFT Study on Ferroelectricity of BaTiO3
江元生, Zhao-Xu Chen, Yi Chen, and Yuan-Sheng Jiang*
J. Phys. Chem. B 2001, 105, 5766-5771,-0001,():
-1年11月30日
The ferroelectricity of BaTiO3 is investigated with the plane-wave pseudopotential method and the LCAO quantum chemical approach in the framework of density functional theory (DFT). Potential energy surfaces of various atomic displacements and the influence of lattice strain and lattice volume on the surfaces are examined. On the basis of the potential surfaces, phonon frequencies are also computed, which are in agreement with experiment results. The obtained potential energy surfaces show that the ferroelectric phase transition (from the cubic to the tetragonal phase) is decisively controlled by Ti displacement. The larger the lattice volume and the ratio c/a, the deeper the potential well. The calculated electronic populations and static charges show that from cubic to tetragonal phases Ti and O1 lose charges whereas Ba and O2 gain charges. The bond orders reveal that Ba-O has some extent of covalency, and during the phase transition the chemical bonding between metal and oxygen atoms, especially the Ti-O1 bond, is enhanced. Our results seem consistent with the vibronic theory about the origin of ferroelectricity of BaTiO3.
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【期刊论文】The Valence Bond Study for Benzenoid Hydrocarbons of Medium to Infinite Sizes
江元生, Yi Gao, Chun-Gen Liu, and Yuan-Sheng Jiang*
J. Phys. Chem. A 2002, 106, 2592-2597,-0001,():
-1年11月30日
The ground-state energies of polyacenes and polyphenanthrenes are obtained with the density-matrix renormalization group method from finite up to infinite lengths under the classical valence bond theory. In comparison with the exact valence bond results, numerical errors of retaining various numbers of states are all less than 10-5 J. Meanwhile, the linear equations in terms of the chain length are deduced for the groundstate energies of these two homologous series. And the energy gaps between the lowest singlet and triplet states (S-T gap) are also evaluated. On the other hand, the relative local hexagon energy converges as the chain length increases, and leading to an effective conjugated length of n=12 for polyacene and polyphenanthrene.
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江元生, Jing Ma, Shuhua Li, * and Yuansheng Jiang*
J. Phys. Chem. A 1997, 101, 4770-4775,-0001,():
-1年11月30日
The low-lying excited states of benzenoid hydrocarbons with up to 22
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【期刊论文】Is Ferromagnetic Spin Coupling Constant within Homologous Di-and Triradicals?
江元生, Shuhua Li, Jing Ma, and Yuansheng Jiang*
J. Phys. Chem. 1996, 100, 4775-4780,-0001,():
-1年11月30日
By means of the powerful Lanczos algorithm, the nonempirical valence bond (VB) model has been applied to investigate the low-lying electronic states for three typical types of homologous
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【期刊论文】Polarizability and hyperpolarizability of push
江元生, Yinghong Sheng and Yuansheng Jiang*
J. Chem. Soc., Faraday T rans., 1998, 94 (13), 1829-1833,-0001,():
-1年11月30日
AM1 calculations are performed to study the non-linear optical (NLO) properties of push-pull quinones. The variations of molecular structure, linear (a) and NLO polarizabilities (b, c) for a set of push-pull quinones are discussed in terms of quinoid-benzenoid character (QBC), and the strength of donor-acceptor pairs The parameter already used for the polyene (dDA). dDA, bridge, is still valid in rationalizing the donor»acceptor strength for quinoid derivatives. In addition, we examined how an external electric-eld created by ìSparklesœ in the MOPAC package drives a quinoid molecule from the quinoid limit to the benzenoid limit, and how it aÜects the NLO properties. The results show that the eÜect produced by Sparkles is qualitatively similar to that of donor»acceptor pairs.
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江元生, SHUHUA LI, JING MA, YUANSHENG JIANG
J Comput Chem 23: 237-244, 2002,-0001,():
-1年11月30日
A linear scaling local correlation approach is proposed for approximately solving the coupled cluster doubles (CCD) equations of large systems in a basis of orthogonal localized molecular orbitals (LMOs). By restricting double excitations from spatially close occupied LMOs into their associated virtual LMOs, the number of significant excitation amplitudes scales only linearly with molecular size in large molecules. Significant amplitudes are obtained to a very good approximation by solving the CCD equations of various subsystems, each of which is made up of a cluster associated with the orbital indices of a subset of significant amplitudes and the local environmental domain of the cluster. The combined effect of these two approximations leads to a linear scaling algorithm for large systems. By using typical thresholds, which are designed to target an energy accuracy, our numerical calculations for a wide range of molecules using the 6-31G or 6-31G* basis set demonstrate that the present local correlation approach recovers more than 98.5% of the conventional CCD correlation energy.
coupled cluster, local correlation, linear scaling, localized molecular orbital
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【期刊论文】Effective Valence Bond Model Study on Conjugated Hydrocarbons Containing Four-Membered Rings
江元生, Jing Ma, Shuhua Li, and Yuansheng Jiang*
J. Phys. Chem., Vol. 100, No.37, 1996 15069,-0001,():
-1年11月30日
By employing the Lanczos method, the effective valence bond model (EVB) is exactly solved for a series of conjugated hydrocarbons with four-membered rings. Several indices calculated from the EVB ground-state energies and wave functions are applied to interrelate with bond lengths, stabilities, and reactivities of these systems. Our results agree well with related experimental observations and deductions of molecular orbital theory. The failure of the classical valence bond theory in these systems is also exposed.
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