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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(phys.cs,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 phys.cs, college of Chemical Engineering, sichuan university, chengdu 610065,{4. 2. Institute of Theoretical phys.cs, Xihua Normal university, Nanchong 637002,{4. 3. Department of phys.cs,{4. Oceanography university, Qingdao 266003,{4. 4. college of phys.cs, sichuan university, chengdu 610065,{4. 1. Institute of phys.cs College of Chemical Engineering Sichuan University 610065 Chengdu China 2. Institute of Theoretical phys.cs Xihua Normal University 637002 Nanchong China 3. Department of phys.cs China Oceanography University 266003 Qingdao China 4. college of phys.cs 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.

CHARACTERISTIC ANALYSIS OF THE PLUNGING OF TURBIDITY CURRENTS

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Journal of Hydrodynamics 2010年第2期22卷 274-282页

作者： AN Rui-dong LI Jia State key Laboratory of Hydraulics and Mountain River Engineering Sichuan University Chengdu 610065China college of Water Recourse and Hydropower Sichuan University Chengdu 610065 China

Turbidity currents are flows driven by suspended sediment of flood-induced turbid river water with excess *** currents are often the governing factor in reservoir sedimentation by transporting fine materials over long distances and delivering the majority of deposition,which thus reduces the storage ***,the design and operation of a reservoir requires an accurate prediction of its occurrence condition and plunging position,which is the objective of the present *** article presents a verified algebraic slip mixture model including momentum,continuity and algebraic velocity expressions to simulate 2-D turbidity *** experiments in a multiphase flume were carried *** number,sediment concentration and densimetric Froude number were used as parameters in the occurrence condition *** plunging of turbidity currents may produce reflux and backflow due to the diving flow at the surface of the clear *** similar experimental results were also obtained by PIV measurements

关键词： turbidity current plunge suspend sediment algebraic slip mixture model densimetric Froude number

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, chengdu 610065, china 2. college of phys.cs, sichuan university, chengdu 610065, china college of Chemical Engineering Sichuan University Chengdu China college of phys.cs 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

Theoretical Studies of Energy Spectra and g Factors of Cr3+-Doped YAl3(BO3)4

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Communications in Theoretical phys.cs 2006年第6期45卷 1121-1125页

作者： ZHANG Ji-Ping CHEN Gang ZHOU Hua-Bin college of physical Science and Technology,sichuan university,{4. 610065,china college of physical Science and Technology Sichuan University

Abstract With the strong-field scheme and trigonal bases,by diagonalizing the complete d~3 energy matrix in atrigonally distorted cubic-field,the energy spectra and wavefunctions of YAl(BO):Crhave been *** of change of levels with respect to various parameters and the contributions to levels from various parametersare calculated,and the physical origins of various levels or splittings have been clearly and quantitatively *** the wavefunctions obtained from diagonalizing the complete energy matrix,the g factors of the ground state ofYAl(BO):Crhave been *** calculated results are in good agreement with the optical-spectral and EPRexperimental *** is demonstrated that the bonding between Cand ligands(O)is ionic.

关键词： :crystal fields energy spectrum g factor electronic paramagnetic resonance

Vertical ionization energies of halogen anions in solution

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Science china Chemistry 2010年第6期53卷 1316-1321页

作者： CHENG XueMin,ZHU Quan,WANG XingJian,LI YunKui & LI XiangYuan college of Chemical Engineering,sichuan university,chengdu {4.,china 1. college of Chemical Engineering Sichuan University Chengdu 610065 China

Based on the constrained equilibrium state theory,the nonequilibrium solvation energy is derived in the framework of the continuum *** formula for spectral shift and vertical ionization energy are deduced for a single sphere cavity with the point charge *** new model is adopted to investigate the vertical ionization for halogen atomic and molecular anions X(X = Cl,Br,I,Cl2,Br2,I2) in aqueous *** to the calculation using the CcsD-t/aug-cc-pVQZ method in vacuum,our final estimated vertical ionization energies in solution are very close to the experimental observations,while the traditional nonequilibrium solvation theory overestimates these vertical ionization energies.

关键词： vertical ionization energy spectral shift constrained equilibrium state

Theoretical analysis and experiment of micromechanics and mechanics-optics coupling of distributed optic-fiber crack sensing

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中国科学：技术科学英文版 2011年第S1期54卷 185-191页

作者： LIU HaoWu 1,2,CHEN Jiang 2,SUN Man 3 & DING Rui 2 1 State Key Laboratory of Hydraulics and Mountain River Engineering,sichuan university,chengdu 610065,{4. 2 School of Water Resource Hydropower,sichuan university,chengdu 610065,{4. 3 School Electrical Engineering and Information,sichuan university,chengdu 610065,{4. sichuan Univ State Key Lab Hydraul & Mt River Engn Chengdu 610065 Peoples R China sichuan Univ Sch Water Resource Hydropower Chengdu 610065 Peoples R China sichuan Univ Sch Elect Engn & Informat Chengdu 610065 Peoples R China

The micromechanical behaviors and mechanics-optics coupling effects of optic-fiber-concrete complex in the distributed optic-fiber sensing concrete-crack technology,which was used in health monitoring of Wu Gorge Bridge on Yangtze River and a large dam successfully,have been investigated.A micromechanical theoretical analysis method and micromechanical frictional contact bi-interface model,as well as a modified optical theoretical analysis method of the mechanics-optics coupling effects are presented.A series of verification experiments,including mechanical experiments and mechanics-optics coupling experiments,have been *** results of micromechanical theoretical analysis and the analysis of the modified theory of mechanics-optics coupling along with mechanical and optical experimental data are shown to be in close *** the micromechanical theory and the modified theory of mechanics-optics coupling with their analysis methods can not only enhance credibility of this novel distributed sensing technology but also provide a way to understand its sensing mechanism and optimize its technical details and system.

关键词： optic-fiber sensing mechanics-optics coupling micromechanics health monitoring concrete structure crack detection

Shape Memory Effect of As-aged Fe-14.n-5Si-8Cr-4.i-0.2C Alloy

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Journal of Materials Science & Technology 2000年第4期16卷 424-426页

作者： Yuhua WEN, Ning LI and Mingjing TU (Department of Materials Shaping and Controlling Engineering, sichuan university, chengdu 610065, china) Department of Materials Shaping and Controlling Engineering Sichuan University Chengdu 610065 China

The effects of aging temperature on shape memory effect, mechanical properties and microstruc-ture of Fe-14.n-5Si-8Cr-4.i-0.2C shape memory alloy have been studied. The results showed that the second phase particles rich in chromium, manganese and silicon precipitate during aging, and thereby increase the hardness and strength of the alloy. The shape recovery ratio can be remarkably improved by aging and a maximum value can be obtained at 1223 K, which is 68% higher than that of the specimen in solid solution state. When the aging temperature is below 1223 K, the amount of second phase particles increases as the aging temperature increases. The size of austenite grain increases with increasing aging temperature. When the temperature is over 1223 K, the second phase particles can not precipitate. The lack of second phase particles and the increase of grain size make the hardness and shape recovery ratio drastically decrease, when the temperature is over 1223 K.

关键词： Mn Shape Memory Effect of As-aged Fe-14.n-5Si-8Cr-4.i-0.2C Alloy As Fe Cr Ni Si

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. {14. 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 2002; 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.

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

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Science china(phys.cs,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 phys.cs, sichuan university, chengdu 610065, china 2. {4. of Chemical Engineering, sichuan university, chengdu 610065, china 3. Mianyang Teacher抯 {4., Mianyang 621000, china Correspondence should be addressed to Sun Weiguo (e-mail: weiguosun@*** or guoyueliu@ ***) 1. Institute of phys.cs 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 A2π 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 A2π 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.