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THE　STUDY　OF　ESR　SPECTRA　IN　SOLID　STATR　AND　HIGH　VISCOSITY　SOLUTION　FOR　PROPAGATING　RADICAL　OF　POLYSTYRRNE

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Chinese Chemical Letters 1994年第8期5卷 695-696页

作者： You Gang MAO Rui Fang SONG Jia Cong shen (Key Laboratory for Molecular Spectra & Structure, institute of theoretical chemistry, jilin university ,jilin university,changchun,130023)

In this paper, the 3-line in solid and 12-line high-viscosity solution ESR spectra of the propagating radical of Polystyrene were Studied. The 3-line spectrum comes from the conformation of the radical R1 which usually corresponds to a 6-line typical spectrum but appear as an apparent 3-line spectrum in solid *** 12-line specturm comes from two speciesof radicals with the same conformation R2 but different G factor .R2 corresponds to a 8-line typical spectrum which appear as an apparen in the hing-viscosity solution. therefore, two apparent 6-line spectra of R2 with different g values form the 12-line spectrum.

关键词： ESR OF SPECTRA STUDY AND

LOCALIZED STUDIES ON ELECTRONIC STRUCTURE AND CHEMICAL BOND FOR [NCCuS_2MoS_2]^(2-) CLUSTer

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Chinese Chemical Letters 1992年第7期3卷 561-562页

作者： Qian Shu LI Song LI Ao Qing TANG institute of theoretical chemistry, jilin university, changchun, 130023.

The canonical and locatized molecutar orbiters of [NCCuS_2NoS_2]^(2-) cluster were calculated by means of CNDO quantum chemistry method. Then the energy and properties of corresponding chemicat bonds were discussed, e... 详细信息

关键词： LOCALIZED STUDIES ON ELECTRONIC STRUCTURE AND CHEMICAL BOND FOR NCCuS2MoS2 CLUSTer

Ab Initio theoretical Prediction on Structures of Boron Cationic Cluster B_(17)^+

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Chinese Chemical Letters 1997年第8期8卷 737-740页

作者： Xu-Guang HU Yu-Min CAI Qian-Shu LI(institute of theoretical chemistry, National Key Laboratory of theoretical and Computational chemistry, jilin university, changchun 130023)(Department of Chemical Engineering, Xi an Petroleum institute,Xi an, 710061)(Col institute of theoretical chemistry Natl. Key Lab. Theor. Compl. Chem. Jilin University Changchun 130023 China Departrnent of Chemical Engineering Xi' an Petroleum Institute Xi' an 710061 China Coll. of Chem. Eng./Materia Science Beijing Instituteof Technology Beijing 100081 China

Four isomers of the three-dimensionally connected bare boron cationic cluster B were investigated by using ab initio molecular orbital theory at the HF/6-31G level. The results show that the D5h symmetric isomer of B ... 详细信息

关键词： Ab Initio theoretical Prediction on Structures of Boron Cationic Cluster B

Multinuclear NMR study of lanthanide(Ⅲ)complexes of 1,2-PDTA in aqueous solution

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Chinese Journal of chemistry 1993年第1期11卷 59-65页

作者： SONG,Rui-Fang ZHANG,Cun-Zhi LI,Fei HUA,Shi-Ying institute of theoretical chemistry,jilin university,changchun 130023

The complexation oflanthanide(Ⅲ) cations with 1,2-propanediaminetetraacetate (1,2-PDTA) in aqueous solution has been investigated by ^(23)Na,^(35)Cl,~2H and ^(17)O NMR shift *** has been shown that the contact shifts are dominant for ^(17)O,^(35)Cl and ~2H (only for the heavier lanthanide series) and the pseudocontact shifts are dominant for ^(23)*** is suggested that the 1,2-PDTA ligand is bound pentadentately via the two nitrogens and the three carboxylates for the lighter lanthanide complexes,hexdentately via the two nitrogens and the four carboxylates for the heavier *** numbers of the water coordinated were *** small amount of chloride anion in inner coordination sphere was observed.

关键词： complexes of 1,2-PDTA in aqueous solution Multinuclear NMR study of lanthanide NMR

Transition State and Catastrophe Set

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Chemical Research in Chinese Universities 1991年第1期7卷 65-66页

作者： Fang Jianyun Tang Auchin (institute of theoretical chemistry, jilin university, changchun)

The study on transition states is one of the most important pathways to understand the essence of chemical reactions. With the development of femtoseeond pulse technique, Zewail et al. have carried out a number of experimental studies on the transition states, while the theoretical chemists has a great interest in the topic. In the previous

关键词： Transition state Catastrophe set State variable

Deuterium NMR Studies on the Orientational Order Generated in Strained Rubbers

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Chemical Research in Chinese Universities 1992年第2期8卷 110-113页

作者： LI Fei, YANG Dai-wen, GAO Ping and QIU Zu-wen (institute of theoretical chemistry, jilin university, changchun, 130023)

The present paper deals with the induced orientational order of the probe molecules dissolved in the uniaxially strained rubbers measured by using deuterium NMR. The distinctive dependence of the quadrupolar splitting on the swelling, elongation and crosslinking density was observed. The orientational order arising from the correlation between chain segments decreases with the increase of the numbers of both links between junctions and solvent molecules around segments.

关键词： Orientational order Rubbers Deuterium NMR Crosslinking density,Segment-segment correlation

GRAPHICAL-DELETING METHOD FOR COMPUTING CHARACTerISTIC POLYNOMIAL OF A GRAPH

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Science in China,Ser.B 1982年第7期25卷 681-689页

作者：江元生 institute of theoretical chemistry jilin university changchun

By means of partition technique, a graphical-deleting method for evaluating the char-acteristic polynomial of a graph is proposed in this paper. As colloraries, the Heilbron-ner-Schwenk’s formulas are performed. In comparison with those current methods, thepresent one prevents people from dealing with a lot of subgraphs which originate in delet-ing cycles from the parent graph, thus facilitating working out the characteristic polyno-mial for a polycyclic graph. This seems true even if no topological symmetry is available.

关键词： GRAPHICAL-DELETING METHOD FOR COMPUTING CHARACTerISTIC POLYNOMIAL OF A GRAPH

COMPUTATION OF HOPF BRANCHES BIFURCATING FROM A HOPF/PITCHFORK POINT FOR PROBLEMS WITH Z_2-SYMMETRY

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Journal of Computational Mathematics 1998年第5期16卷 403-416页

作者： Bai－sheng Wu (Department of Mathematics,jilin university, changchun 130023, China)Tassilo Kupper (institute of Mathematics, university of Cologne, D-50931 Koln, Germany) 吉林大学数学系吉林长春 Univeristy of Cologne 德国

This paper is concerned with the computation of Hopf branches emanating from a Hopf/Pitchfork point in a two-parametor nonlinear problem satisfying a Z2symnletry condition. Our aim is to present a new al,proach to the theoretical and computational analysis of the bifurcating Hopf branches at this singular point by using the system designed to calculate Hopf points and exploring its symmetry. It is shown that a Hopf/Pitchfork point is a pitchfork bifurcation point in the *** standard continuation and branch-switching can be used to compute these Hopf branches. In addition, an effect method based on the extended system of the singular points is developed for the computation of branch of secondary (nonsymmetric) Hopf points. The implementation of Newton's method for solving the extended system is also discussed. A numerical example is ***: Hopf/Pitchfork point, Z2-symmetry, Hopf point, bifurcation, Extended system

关键词： Hopf/pitchfork point Z_2-symmetry Hopf point bifurcation Extended system

theoretical Study of CH_3CH=CH_2+O(~1D) Reaction: Mechanism and Kinetics

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Chemical Research in Chinese Universities 2012年第1期28卷 147-152页

作者： WU Nan-nan, LIU Hong-xia, DUAN Xue-mei and LIU Jing-yao State Key Laboratory of theoretical and Computational chemistry, institute of theoretical chemistry, jilin university, changchun 130021, P. R. China institute of theoretical chemistry Jilin University State Key Laboratory of Theoretical and Computational Chemistry Changchun 130021

The mechanism and kinetics for the reaction of propene（CH3CH=CH2） molecule with O（1D） atom were investigated theoretically. The electronic structure information of the potential energy surface（PES） was obtained at the B3LYP/6-311＋G（d,p） level, and the single-point energies were refined by the multi-level MCG3-MPWB method. The calculated results show that O（1D） atom can attack CH3CH=CH2 via the barrierless insertion mechanism to form four energy-riched intermediates CH3C（OH）CH2（IM1）, CH3CHCHOH（IM2）, CH2OHCHCH2（IM3） and cyclo CH2OCHCH3（IM4）, respectively, on the singlet PES. The branching ratios as well as the pressure and temperature dependence of various product channels for this multi-well reaction were predicted by variational transition-state and Rice-Ramsperger-Kassel-Marcus（RRKM） theories. The present results will be useful to gain a deep insight into the reaction mechanism and kinetics of CH3CH=CH2＋O（1D） reaction.

关键词： Propene O(lD) Mechanism Kinetics