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Accurate studies on the full vibrational energy spectra and molecular dissociation energies for some electronic states of N_(2.molecule

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Science china(physics,Mechanics & Astronomy) 2005年第4期48卷 385-398页

作者： REN Weiyi1,2. SUN Weiguo1, HOU Shilin3 & FENG Hao4.1. Institute of physics, {2. of Chemical Engineering, sichuan University, chengdu 610065,{4. 2. Institute of Theoretical physics, Xihua Normal University, Nanchong 637002.{4. 3. Department of physics,{4. Oceanography University, Qingdao 2.6003,{4. 4. college of physics, sichuan University, chengdu 610065,{4. 1. Institute of physics College of Chemical Engineering Sichuan University 610065 Chengdu China 2. Institute of Theoretical physics Xihua Normal University 637002 Nanchong China 3. Department of physics China Oceanography University 266003 Qingdao China 4. college of physics Sichuan University 610065 Chengdu China

It is usually very difficult to directly obtain molecular dissociation energy De and all accurate high-lying vibrational energies for most diatomic electronic states using modern experimental techniques or quantum theories, and it is also very difficult to give accurate analytical expression for diatomic molecular dissociation energy. This study proposes a new analytical formula for obtaining accurate molecular dissociation energy based on the LeRoy and Bernstein’s energy expression in dissociation limit. A set of full vibrational energy spectra for some electronic states of N2.molecule are studied using the algebraic method (AM) suggested recently, and the corresponding accurate molecular dissociation energies are evaluated using the proposed new formula and high-lying AM vibrational energies. The results show that the AM spectra and the new theoretical dissociation energies agree excellently with experimental data, and thereby providing a new physical approach to generating accurate dissociation energies for electronic states of diatomic molecules.

关键词： vibrational energy, dissociation energy, nitrogen molecule, algebraic method.

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Nonequilibrium solvation theory:Comparison,modification and application

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Chinese Science Bulletin 2003年第10期48卷 965-970页

作者： FU Kexiang1,2. LI Xiangyuan1 & ZHU Quan1 1. college of Chemical Engineering, sichuan University,{2., china 2. college of physics, sichuan University,{2., china college of Chemical Engineering Sichuan University Chengdu China college of physics Sichuan University Chengdu China

Faults existing in the current theories of non- equilibrium solvation have been clarified in this report. Based on a novel expression of solvation free energy for nonequilibrium, generalized formulations of solvent reor- ganization energy for electron transfer and of solvation shift for spectrum have been established. Furthermore, a new form of solvent reorganization energy for electron transfer in two-sphere case, which greatly differs from the one by Mar- cus, has been deduced. A single-sphere model for solvation shift of spectrum has been put forward both by deducing the generalized formulations and by showing the correct forms of self-energy of reaction field. It has been concluded that the current theories overestimate the solvent reorganization energy and the solvation shift by a factor of about 2. By apply- ing the models established, the discrepancies between the theory and experiments before have been perfectly explained.

关键词：非平衡溶剂理论修正应用电子转移溶剂重构能量反应场溶剂交换

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Studies on the analytical potential energy function of diatomic molecular ion XY^+ using variational method

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Science china(physics,Mechanics & Astronomy) 2004年第2期47卷 154-164页

作者： LIU Guoyue1,3, SUN Weiguo1,2.& FENG Hao1 1. Institute of physics, sichuan University,{2., china 2. {4. of Chemical Engineering, sichuan University,{2., china 3. Mianyang Teacher抯 {4., Mianyang 62.000, china Correspondence should be addressed to Sun Weiguo (e-mail: weiguosun@*** or guoyueliu@ ***) 1. Institute of physics Sichuan University 610065 Chengdu China 2. Mianyang Teacher's college 621000 Mianyang China 3. college of Chemical Engineering Sichuan University 610065 Chengdu China

A new analytical potential energy function for diatomic molecular ion XY+ is proposed based on the energy consistent method (ECM). The Coulomb potential included in the new ionic potential contains multipole corrections, converges quickly and is variationally, changeable. The new potential and the ECM are applied to variationally studying the potential energies of eight electronic states of several diatomic molecular ions: the A2. state of CO+, the X2. g + state of Li 2.+ , the X2. g + state of He 2.+ , the 12.u state of Na 2.+ , the A2.u state of N 2.+ , the X1∑+ state of KrH+, the X2.+ state of SiO+ and the A2. state of SO+ ion. The present results agree excellently with the experiment-based Rydberg-Klein-Rees (RKR) potentials, and are superior to the commonly used Huxley-Murrell-Sorbie (HMS) analytical potentials, and are better in some cases than some quantum mechanicalab initio potentials in the ionic asymptotic and dissociation regions.

关键词： potential energy, diatomic ion, electronic state, variational method.

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Diamond synthesis from a system of chromium-carbide andNi_(70)Mn_(2.)Co_5 alloy

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Chinese Science Bulletin 1998年第24期43卷 2063-2066页

作者： LI Liangbin 1, JIANG Jinchun 1, HONG Shiming 1, ZHONG Yumao 2.and ZHANG Xinyuan 2.1. Institute of Applied physics, sichuan Union University,{2., china 2. Center for Analysis and Test, sichuan Union University,{2., china Institute of Applied physics Sichuan Union University Chengdu China Center for Analysis and Test Sichuan Union University Chengdu China

In order to ascertain the mechanism of interaction between carbide and metallic catalyst and formation of diamond under high pressure and high temperature, and find a new method to synthesize diamond with special properties, it is necessary to investigate the reaction behavior of different carbides and metallic solvent_catalysts under high pressure and high temperature. A system of Cr-3C-2.powder and Ni 70Mn 2.Co 5 alloy in weight ratio of 1∶6 was treated under 6 0 GPa and 1 500℃ for 2., 30 or 60 min respectively. X_ray diffraction of the samples indicated the Cr 3C 2.decomposed partially after high pressure and temperature treatment, and Cr 7C 3, Cr and diamond formed respectively. There was not any trace of graphite in the samples. The result suggested that the separated carbon atoms could form diamond directly without conversion process of graphite into diamond. The observation of SEI, WDX and EDX also showed that diamond crystals were synthesized in the system, which have perfect surfaces and shapes, with the average grain size of about 4. μm. The properties of the crystals are being investigated.

关键词： chromium_carbide high pressure synthesis diamond.

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Encapsulation of inorganic particles by dispersion polymerization through ultrasonic irradiation

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Science china Chemistry 2005年第6期48卷 545-552页

作者： ZHANG Kai1,2. FU Qiang1, HUANG Yuhong2.& ZHOU Dehui2.1. college of Polymer Science and Engineering, sichuan University,{2., china 2. Institute of Structure Mechanics, china Academy of Engineering physics, Mianyang 62.900, china 1. college of Polymer Science and Engineering Sichuan University 610065 Chengdu China 2. Institute of Structure Mechanics China Academy of Engineering Physics 621900 Mianyang China

The nano-silica/polystyrene composite particles were prepared and characterized according to the following steps. First, the nano-silica particles were pretreated with surfactants under ultrasonic field. Second, the dispersion polymerization of styrene in a water/ethanol (1/6, weight ratio) medium, with poly(N-vinyl pyrrolidone) (PVP) as stabilizer and 2.2.-azobisizobu- tyronitrile (AIBN) as initiator in the presence of nano-silica particles was initiated with N2.purging through ultrasonic irradiation by taking its advantages of multieffect, i.e. dispersion, crushing, activation, and initiation. Finally, the polymerization kinetics characteristics were studied, and the encapsulation of composite particles was investigated with optical microscope, SEM, TEM, FTIR, X-ray photoelectron spectroscopy (XPS), thermogravimetric analysis (TGA), and differential scanning calorimetry (DSC).

关键词： composite particle, dispersion polymerization, ultrasonic irradiation.

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Energy-Based Prediction of Low Cycle Fatigue Life of High-Strength Structural Steel

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Journal of Iron and Steel Research International 2012年第10期19卷 47-53页

作者： LUO Yun-rong1,2. HUANG Chong-xiang1, GUO Yi2. WANG Qing-yuan1 (1. college of Architecture and Environment, sichuan University,{2., sichuan,{4. 2. college of Mechanical Engineering, sichuan University of Science and Engineering, Zigong 64.000, sichuan,{4.) [a] college of Architecture and Environment. sichuan University Chengdu 610065 Sichuan China [b] college of Mechanical Engineering. sichuan University of Science and Engineering Zigong 643000 Sichuan China

Energy-based models for predicting the low-cycle fatigue life of high-strength structural steels are presented. The models are based on energy dissipation during average of cycles, cycles to crack propagation and total cycles to failure. Plastic strain energy per cycle was determined and found as an important characteristic for initiation and propagation of fatigue cracks for high-strength structural steels. Fatigue strain-life curves were generated using plastic energy dissipation per cycle (loop area) and compared with the Coffin-Manson relation. Low cycle fatigue life was found similar from both methods. The material showed Masing-type behavior. The cyclic hysterisis energy per cycle was calculated from cyclic stress-strain parameters. The fracture surfaces of the fatigue samples were characterized by scanning electron microscope and the fracture mechanisms were discussed.

关键词： low cycle fatigue high-strength steel energy-based model fatigue life

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Electronic structure and magnetism of R(Fe,Si)_(12. (R=Y,Nd)

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Science china(physics,Mechanics & Astronomy) 2006年第2期49卷 195-202页

作者： SUN Guang’ai1, CHEN Bo1, DU Honglin2. FAN Zhijian1, GAO Tao3 & QI Xinhua31. Institute of Nuclear physics and Chemistry, china Academy of Engineering physics, Mianyang 62.900, china 2. Department of physics, Peking university, Beijing 100871, china 3. Institute of Atomic and Molecular physics, sichuan University, chengdu 610065, china 1. Institute of Nuclear physics and Chemistry China Academy of Engineering Physics Mianyang 621900 China 2. Department of physics Peking university Beijing 100871 China 3. Institute of Atomic and Molecular physics Sichuan University Chengdu 610065 China

The newly developed full-potential linearized augmented plane wave (LAPW) and local orbitals (lo) based on standard APW methods are briefly introduced, and the structure and magnetic properties of R(Fe, Si)12.compounds (R = Y, Nd) are calculated using the method. The distribution of Si at different sites is analyzed based on total energy of one crystal unit with structure having been optimized. The characters of magnetic mo-ments, total density of states (TDOS) and partial density of states (PDOS) for different crystal sites Si occupies are obtained and analyzed. The results show that the total mag-netic moments of RFe10Si2.(R = Y, Nd) are larger than those of RFe10M2.(M = Ti, V, Cr, Mn, Mo and W) and the hybridization mechanism is seen as follows. Si(8j) reduce the mag-netic moments of Fe at three sites, however, Si(8f) mainly reduce the magnetic moments of Fe(8i) and Fe(8j) atoms. The Curie temperature is markedly enhanced by the introduc-tion of Si atoms according to spin fluctuation of DOS at Fermi level.

关键词： (L)APW+lo method R(Fe Si)12.R = Y Nd) magnetic moment Density of state.

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Land Use of the Three Gorges Reservoir Area and the Effect on Its Landscape Pattern in the Recent 50 Years

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Wuhan University Journal of Natural Sciences 2006年第4期11卷 910-914页

作者： HUANG Zhiqin 1,2.3 , ZHOU Wancun 1 ,ZHOU Jieming 4., ZHU Mingcang 3,5 1. Institute of Mountain Hazards and Environment, Chinese Academy of Sciences , chengdu 61004., sichuan, china 2. Graduate University of Chinese Academy of Sciences, Beijing 10004., china 3. sichuan Institute of Land Resource Management, chengdu 61004., sichuan , china 4. Department of Resources and Environment Science, sichuan Normal University , chengdu 610061, sichuan, china 5. college of Information Engineering, chengdu University of Technology, chengdu 610059, sichuan, china Institute of Mountain Hazards and Environment Chinese Academy of Sciences Chengdu Sichuan China Graduate University of Chinese Academy of Sciences Beijing China sichuan Institute of Land Resource Management Chengdu Sichuan China Department of Resources and Environment Science Sichuan Normal University Chengdu Sichuan China college of Information Engineering Chengdu University of Technology Chengdu Sichuan China

The paper makes detailed analysis on the changing processes of the main types of land use in Three Gorges Reservoir Area through the techniques of RS （Remote Sense） and GIS （Geography Information System）. Based on the theory of landscape ecology, many types of landscape pattern indexes are calculated and made correlation analysis. The results indicate that： in 1995 the ecological environment of Three Gorges Reservoir Area was the most vulnerable in the recent 50 years, but resumed in 2.02. the landscape pattern diversity index, fractal dimension index and fragmentation index has close correlation with the area of land use/cover change （LUCC）. The research also releases that the increase of the cultivated land, grassland and construction land deteriorates the landscape ecological pattern, while the increase of forest land area will help restore the landscape ecological pattern to its original state. The rapid change of grassland is an important index of the change of landscape pattern, because it has the most effect on change of landscape pattern index.

关键词： the Three Gorges Reservoir Area land use/cover change landscape pattern.

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Accurate studies on dissociation energies of diatomic molecules

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Science china(physics,Mechanics & Astronomy) 2007年第5期50卷 611-621页

作者： SUN WeiGuo1, FAN QunChao1 & REN WeiYi1,2.1 Institute of physics, sichuan University,{2., china 2.Institute of Theoretical physics, Xihua Normal University, Nanchong 637002. china Institute of physics Sichuan University Chengdu 610065 China Institute of Theoretical physics Xihua Normal University Nanchong 637002 China

The molecular dissociation energies of some electronic states of hydride and N2.molecules were studied using a parameter-free analytical formula suggested in this study and the algebraic method (AM) proposed recently. The results show that the accurate AM dissociation energies DeAM agree excellently with experimental dissociation energies Deexpt, and that the dissociation energy of an electronic state such as the 2.Δg state of 7Li2.whose experimental value is not available can be predicted using the new formula.

关键词： algebraic method, diatomic molecule, vibrational energy, dissociation energy

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Theoretical study of aging effects on LaNi_(5) tritium storage

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Science china(physics,Mechanics & Astronomy) 2005年第6期48卷 676-686页

作者： PING Feilin1,2. JIANG Gang1, ZHANG Lin2.& ZHU Zhenghe1 1. Institute of Atomic and Molecular physics, sichuan University,{2., china 2. Research Center of Laser Fusion, Mianyang 62.900, china 1. Institute of Atomic and Molecular physics Sichuan University 610065 Chengdu China 2. Research Center of Laser Fusion 621900 Miangyang China

The electronic structure and energy of La2.i10H12.and La2.i10H11He (He is at tetrahedral, octahedral or twelve-face polyhedral interstitials) double cells have been calculated using the density functional theory. Their equilibrium structure, energy bands, electronic density of states (DOS) and X-ray diffraction are presented and discussed. The results indicate the helium-3 produced due to the decay of tritium is most possibly sited at twelve-face polyhedral and octahedral interstices and changes the thermodynamic properties of LaNi5 tritide system. The changes due to aging such as the reduction in the isotherm plateau pressure, increase of the isotherm plateau slope, and appearance of deeply trapped hydrogen are caused not only by the lattice expansion, but also by modification of the electronic structure due to the presence of He.

关键词： LaNi5 alloy, density functional theory, electronic structure, aging.

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