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Calculation method of electronic structure and its application to (I_h and I) fullerenes

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Chinese Science Bulletin 1998年第8期43卷 617-623页

作者： tang aoqing li Qianshu State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical ChemistryJilin UniversityChangchun 130023China School of Chemical Engineering and Materials Sciences

A new calculation method was discussed to treat the Hückel Hamiltonian of any fullerene with a certain point group symmetry. This method was applied to calculating the electronic energy levels of icosahedral fulleren... 详细信息

关键词： fullerene Hiickel theory electronic structure

Topology,vibration and NMR spectra of fullerenes

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Chinese Science Bulletin 1999年第12期44卷 1064-1074页

作者： Anyong li aoqing tang Jilin Univ Natl Key Lab Theoret & Computat Chem Changchun 130023 Peoples R China Jilin Univ Inst Theoret Chem Changchun 130023 Peoples R China

The topological structure of the fullerenes with symmetry lh, I; Td, Th, T; Dnd, Dnh, Dn(n=3, 5, 6) has been investigated. The infrared and Raman active vibration modes and NMR spectrum of fullerenes are obtained by u... 详细信息

关键词： fullerenes infrared and Raman active modes NMR spectrum.

A_a-B_b,C_c,D_d缩聚反应的固化理论

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高等学校化学学报 1989年第11期10卷 1124-1128页

作者：孙家钟李泽生汤心颐唐敖庆吉林大学理论化学研究所吉林大学化学系

本文讨论了A_a-B_b,C_c,D_d缩聚反应.给出了溶胶-凝胶分配公式、凝胶化条件、分布函数和适合固化全过程的高分子矩的循环公式,以及k次矩的解析表示式.

关键词：缩聚反应凝胶化条件高分子矩

THEORETICAL ANALYSIS OF SPECTRUM OF TbP5O14 WITH liGAND FIELD THEORY

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Science in China,Ser.B 1987年第10期30卷 1009-1020页

作者：李伯符李泽生李学奎孙家钟 Institute of Theoreical Chemistry Jilin University Changchun

In this article, the extension of the irreducible tensor method to the ligand field theory, which has been performed by tang aoqing and his collaborators, is simplified by introducing the quasi-spin group to give a theoretical analysis of the spectra of TbP5O14. The theoretical analysis is good coincidence with experimental results.

关键词： WITH liGAND FIELD THEORY THEORETICAL ANALYSIS OF SPECTRUM OF TbP5O

STRUCTURAL RULES OF TRANSITIONMETAL CARBONYL COMPOUNDS

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Science in China,Ser.B 1988年第8期31卷 918-925页

作者：唐敖庆李前树 Institute of Theoretical Chemistry Jilin University Changchun

In this article we have proposed two topological rules to account for the electronic structures of transition-metal carbonyl compounds. The second rule is applied to those which have polyhedral metalhc skeletons with triangular faces and their derivates, while the first rule is applied to all the others We have used these two rules to analyze 261 structure-known compounds with the number of metal atoms from 2 to 12, and the results show that the two rules are in good agreement with the experimental facts. Furthermore, we have also derived from the second rule a formula which can be used to account for the electronic structures of closedpacking carbonyl compounds and which is the same as that given by Ciani and his coworkers.

关键词： transition metal carbonyl compounds structure rule electronic eonfiguration EHMO calculations.

高分子固化理论中的几个问题——A_(α)的交联反应

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高等学校化学学报 1987年第8期8卷 746-751页

作者：李泽生汤心颐孙家钟唐敖庆吉林大学

本文对A_(α)交联反应的固化理论进行了全面讨论。内容包括凝胶点的几种形式、溶胶分数、凝胶分数、重均和Z-均聚合度在固化全过程的变化情况以及固化的标度问题。

关键词：聚合度 (α) 交联反应凝胶分数凝胶点溶胶分数固化理论高分子

唐敖庆先生在量子化学研修班上的授课风采——深切缅怀唐敖庆先生仙逝十五周年

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化学通报 2024年第3期87卷 374-378页

作者：李楠李前树北京理工大学机电学院北京100081 北京理工大学离退休处北京100081

本文在缅怀我国著名科学家、卓越教育家和出色的科教事业领导者唐敖庆院士的丰功伟绩特别是教育和教学方面的杰出贡献基础上,重点追忆了唐先生在1978年10月到1980年1月的全国量子化学研究生、教师和科研人员研修班上讲授量子力学和量子... 详细信息

本文在缅怀我国著名科学家、卓越教育家和出色的科教事业领导者唐敖庆院士的丰功伟绩特别是教育和教学方面的杰出贡献基础上,重点追忆了唐先生在1978年10月到1980年1月的全国量子化学研究生、教师和科研人员研修班上讲授量子力学和量子化学课程的风采,以及创造出基础知识和个人状况浑然有别的二百多名学员都感到能听懂唐先生讲课内容并多有收获而没有半途退学者的奇迹,成为国内高校教学的一个经典。进而初步从课程内容处理、教学方法、讲课风格和讲课技巧等方面探索了唐先生授课的风范,以期供我们学习和借鉴。

关键词：唐敖庆教育授课量子化学

ON THE STRUCTURE RULE OF METALliC CLUSTER COMPOUNDS

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Chinese Science Bulletin 1983年第12期28卷 1621-1622页

作者：唐敖庆李前树 Institute of Theoretical Chemistry Jilin University Changchun

Recently Lauher has used EHMO method to calculate the electronic states of Rh metallic clusters, and succeeded in obtaining the cluster valence molecular orbitals (CVMO) to account for the structure of metallic cluste... 详细信息

关键词： metallic valence tetragonal filled bonding opinion orbital offered 以力

ON THE STRUCTURAL RULE OF POLYHEDRAL CARbaNES

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Chinese Science Bulletin 1984年第12期29卷 1617-1621页

作者：唐敖庆李前树郭纯孝 Institute of Theoretical Chemistry Department of Chemistry Jilin University Changchun

At present, cluster chemistry has grown to be an active area in chemistry research. Recently, a new species of non-metal cluster compounds, earbanes with a polyhedral framework, has been successively synthesized, which has drawn extensive attention. In principle, the last members of earboranes, the carbon-substituted boranes, should be a species of polyhedral carbanes with triangulated faces. In fact,

关键词： successively substituted bonding drawn putting struc slightly latent Pauli originally