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Science china chemistry 2006年第6期49卷 492-498页

作者： QI Yuanhua1,2, GUAN Daren1 & LIU Chengbu1 1. institute of theoretical chemistry, shandong university, jinan 2.0100, china 2. School of Physics and Microelectronics, shandong university, jinan 250061, china 1. institute of theoretical chemistry Shandong University Jinan 250100 China 2. School of Physics and Microelectronics Shandong University Jinan 250061 China

The density functional theory (DFT) combining with the non-equilibrium Green functions (NEGF) method is applied to the study of the electronic transport properties for a Di-thiol-benzene (DTB) molecule coupled to two Au(111) surfaces. The dependence of the transport properties on the bias, the coupling geometry of the molecule-electrode interface, and the intermolecular interaction are examined in detail. The results show that the existence of the hydrogen atom at the end of the DTB molecule would significantly decrease the transmission coefficients, and then the differential conductance (dI/dV). By changing the position of the DTB molecule located between two electrodes a maximum value of calculated current is observed. It is also found that the intermolecular interaction will strongly influence the transport properties of the system studied.

关键词： non-equilibrium Green functions method, transmission spectrum, the molecular projected selfconsistent Hamiltonian, projected density of state.

theoretical studies on the structures and reactivity of stannylenoids *** structures and isomerization of stannylenoid H_2SnLiF

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Chinese Journal of chemistry 1996年第4期14卷 310-314页

作者： QIU, Hua-Yu DENG, Cong-Haoinstitute of theoretical chemistry, shandong university, jinan, shandong 2.0100, china institute of theoretical chemistry Shandong University Jinan Shandong 250100 China

The structures of singlet stannylenoid H2SnLiF have been examined by ab initio MO theory. Four equilibrium states and three transition states of isomerization reaction are located. The calculation shows that the p-complex 1 is the most stable and experimentally detectable. The other three species, three-membered ring 2, o-complex 3 and tetrahedron 4, are also local minima on the potential energy surface, but are higher in energy.

关键词： Stannylenoid ab initio p-complex structure isomerization reaction

The eigenenergies for ~3S excited states of the helium atom with CFPHGLF method

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Chinese Journal of chemistry 1997年第1期15卷 13-16页

作者： WANG, Yi-Xuan DENG, Cong-Haoinstitute of theoretical chemistry, shandong university, jinan, shandong 2.0100, china institute of theoretical chemistry Shandong University Jinan Shandong 250100 China

The matrix elements of the correlation function between symmetric potential harmonics were first simplified into the analytical summation of the grand angular momentum. The correlation-function potential-harmonic and generalized Laguerre function method (CFPHGLF) proposed by us recently was then applied to directly solve the Schrodinger equation for n3S(n=2-5) excited states of the helium atom. With only 12 PHs, the convergent eigenenergies of 23S, 33S, 43S and 53S states were 2.17427, 2.06849, 2.03644, 2.02257 Eh, respectively. The errors only were 0.00096, 0.00020, 0.00007, 0.00005 Eh, when compared with the exact Hylleraas variational results respectively.

关键词： Hyperspherical coordinates potential harmonics helium atom

Dynamical symmetric group approach to potential energy surface of molecule O_3

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Chinese Science Bulletin 2000年第4期45卷 331-334页

作者： ZHENG Yujun & DING Shilianginstitute of theoretical chemistry, shandong university, jinan 2.0100, china institute of theoretical chemistry Shandong University Jinan China

Hamiltonian of an O3 molecule is classicized by using coherent states, and its potential energy surface is obtained. The surface and the contours are plotted. The calculated force constants and dissociation energies a... 详细信息

关键词： dynamical symmetric group potential energy surface molecule 03.

Nonvariational calculation of eigenenergies for ~3S states of helium-like systems

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Chinese Science Bulletin 1997年第4期42卷 301-304页

作者： WANG Yixuan and DENG Conghaoinstitute of theoretical chemistry, shandong university, jinan 2.0100, china institute of theoretical chemistry Shandong University Jinan China

COMPARED with the popular hyperspherical coordinate scheme, the HHGLF method proposed by Deng and others has the advantages of rapid hyperradial convergence, analytical solution and huge basis set calculation. However, the problem of slow convergence in the hyperangle part still exists as other hyperspherical harmonics (HH) methods do. To solve the prob-

关键词： hyperspherical coordinates 3S excited states nonvariational calculation helium-like systems.

Calculation of the molecular exchanging energy of binary surfactants system on the surface monolayer of aqueous solution

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Science china chemistry 2007年第4期50卷 468-475页

作者： WANG ZhengWu1 & YI XiZhang2 1 Department of Food Sciences & Technology, School of Agriculture and Biology, Shanghai Jiao Tong university, Shanghai 200240, china 2.institute of theoretical chemistry, shandong university, jinan 2.0100, china 1. Department of Food Sciences & Technology School of Agriculture and Biology Shanghai Jiao Tong University Shanghai 200240 China 2. institute of theoretical chemistry Shandong University Jinan 250100 China

By using the binary anionic/cationic surfactants system CH3(CH2)nOSO_3/CH3(CH2)nN+(CH3)3 as an ex-ample, the molecular exchanging energy (ε) of adsorption on the surface monolayer of aqueous solu-tion has been studied. ε can be obtained with two methods. One is from the relationship between ε and the molecule interaction parameter (β). This relationship is founded by considering that the adsorption of mixed surfactants on the surface monolayer of solution satisfies the dimensional crystal model condition under which β can be obtained by testing the surface tension of solution. The other is directly from the molecular structure of surfactants with the Lennard-Jones formula. The results for the studied system show that these two methods coincide well.

关键词： surfactant molecule exchanging energy dimensional crystal model

The TST-CEQ calculations on the light-heavy-light H+ClH reaction

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Chinese Journal of chemistry 1993年第2期11卷 113-119页

作者： JU,Guan-Zhi BIAN,Wen-Sheng institute for theoretical chemistry,shandong university,jinan 2.0100 institute for theoretical chemistry Shandong University Jinan 250100

The calculated TST-CEQ state-selected reaction cross sections and rate constants for the exchange reaction of H+ClH are *** is found that,although the collinear proba- bilities exhibit the oscillating behaviour,the TST-CEQ cross sections do not ***- rison of the different state-selected cross sections at a constant total energy indicates that translational energy is more effective than vibrational energy in promoting the reaction H+ClH. We also find that,the larger the vibrational quantum number of the reactant,the larger the reactive rate constant k^(TST-CEQ)(T,v)is at a given *** state-selected rate constants are then averaged to yield the thermal rate constants which are shown to be in good agreement with our VTST calculations and those by Schwenke et al..

关键词： TST The TST-CEQ calculations on the light-heavy-light H+ClH reaction

Conduction Properties and Scattering Mechanisms in F-doped Textured Transparent Conducting SnO_2 Films Deposited by APCVD

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Journal of Materials Science & Technology 1997年第1期13卷 50-56页

作者： Deheng ZHANG(Dept. of Physics, shandong university, jinan 2.0100, china)Honglei MA(institute of Optoelectronic Materials and Devices, shandong university, jinan 2.0100, china) Dept. of Physics Shandong University Jinan 250100 China institute of Optoelectronic Materials and Devices Shandong University Jinan 250100 China

Transparent conducting F-doped texture SnO2 films with resistivity as low as 5× 10-4 Ω ·cm,with carrier concentrations between 3.5 × 1020 and 7× 1020 cm-3 and Hall mobilities from 15.7 to 20.1 cm2/(V/s) have been prepared by atmosphere pressure chemical vapour deposition (APCVD). These polycrystalline films possess a variable preferred orientation, the polycrystallite sizes and orientations vary with substrate temperature. The substrate temperature and fluorine flow rate dependence of conductivity, Hall mobility and carrier conentration fOr the resultingfilms have been obtained. The temperature dependence of the mobiity and carrier concentrationhave been measured over a temperature range 16～400 K. A systematically theoretical analysis on scattering mechanisms for the highly conductive SnO2 films has been given. Both theoretical analysis and experimental results indicate that for these degenerate, polycrystalline SnO2 ：F films in the low temperature range (below 100 K), ionized impurity scattering is main scattering mechanism. However, when the temperature is higher than 100 K, the lattice vibration scattering becomes dominant. The grain boundary scattering makes a small contribution to limit the mobility of the films.

关键词： SnO cm Conduction Properties and Scattering Mechanisms in F-doped Textured Transparent Conducting SnO2 Films Deposited by APCVD

THE ISOMERIC STRUCTURES OF H_2SnLiF,THE PROTOTYPE STANNYLENOID

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Chinese Chemical Letters 1996年第6期7卷 569-570页

作者： Hua Yu QIU and Cong Hao DENG(theoretical chemistry Group, shandong university, jinan 2.0100) shandong UNIV THEORET CHEM GRPJINAN 250100PEOPLES R CHINA

The structures of four isomeric forms of the medel stannylenoid, H2SnLiF, havebeen examined by ah initio MO theory. The most stable structure is suggested to be the p-complex 1. The other three species, three-membered ring 2,a-complex 3 and tetranedron 4, are also local minima on the potential energy surface, but are higher in energy

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AN IMPROVED NONADIABATIC COLLISION MODEL FOR ION-PIR FORMATION PROCESS:A+BC→A^++BC^- Zheng Ting CAI and Yu Guang MU

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Chinese Chemical Letters 1993年第3期4卷 235-238页

作者： institute of theoretical chemistry shandong university,jinan2.0100

Hickman's fast nonadiabatic collision model for the ion-pair formation reaction A+BC→A^++BC^- was improved,where the classical trajectory has been represented by solution of motion equation UR=-dV(R)/dR, here V(R)is Morse *** this model to the CS+O_2→CS^++O_2^-reaction,a satisfactory agreement with experimental data has been obtained.

关键词： PIR Zheng Ting CAI and Yu Guang MU AN IMPROVED NONADIABATIC COLLISION MODEL FOR ION-PIR FORMATION PROCESS ION CAI