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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, college 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 266003,{4. 4. college of physics, sichuan university, chengdu 610065,{4. Institute of physics College of Chemical Engineering Sichuan University Chengdu China Institute of Theoretical physics Xihua Normal University Nanchong China Department of physics China Oceanography University Qingdao China college of physics Sichuan University 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, chengdu 610065, china 2. college of physics, sichuan university, chengdu 610065, china college of Chemical Engineering Sichuan University Chengdu 610065 China college of physics Sichuan University Chengdu 610065 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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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

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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, 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@ ***) Institute of physics Sichuan University Chengdu China Mianyang Teacher's college Mianyang China college of Chemical Engineering Sichuan University 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.

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QUANTITATIVE CHARACTERIZATION OF STRESS-STRAIN HYSTERESIS LOOPS OF Cu-Zn-Al SHAPE MEMORY ALLOY

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Acta Metallurgica Sinica(English Letters) 2001年第2期14卷 97-102页

作者： Y.F. Guo, Y.Z. Huo, C.T. Zeng, X.T. Zu (Department of Metal Materials, sichuan university, chengdu 610065, china) (Department of physics, sichuan university, chengdu 610064. china) Dept. of Metal Mat. Sichuan Univ. Chengdu 610065 China

A six-parameter mathematical model was introduced to simulate the stress-strain hysteresis and the sinner hysteresis of polycrystalline shape memory alloys (SMAs). By the comparison with experiments of Cu-Zn-Al SMA, it was shown that the model could be used to calculate the stress-strain relations with rather good accuracy. Moreover, it was found that the six parameters introduced in this paper represented the characteristics of the stress-strain hysteresis of polycrystalline SMAs and could be used to characterize the hysteresis quantitatively.

关键词： Characterization Hysteresis Shape memory effect Strain Stresses Zinc alloys

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

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Communications in Theoretical physics 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,chengdu {4.,china college of Physical Science and Technology Sichuan University Chengdu 610065 China

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

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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 college of Chemical Engineering Sichuan University Chengdu 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

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Energy Spectrum of YAG:Cr3+ and Thermal Shifts of Its R Lines

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Communications in Theoretical physics 2005年第7期44卷 165-170页

作者： MA Dong--Ping CHEN Ju--Rong Department of Applied physics, sichuan university, chengdu 610065, china International Centre for Materials physics, the Chinese Academy of Sciences, Shenyang 110015, china Department of Applied physics Sichuan University Chengdu 610065 China International Centre for Materials physics the Chinese Academy of Sciences Shenyang 110015 China

Traditional ligand-field theory has to be improved bv taking into account both "pure electronic" contributionand electron-phonon interaction one （including lattice-vitbrational relaxation energv）. By means of improved ligand-fieldtheory, R1, R2, R3′, R2′, and R1′ lines, U band, ground-state zero-field-splitting （GSZFS） and ground-state g factors aswell as thermal shifts of R1line and R2line of YAG:Cr3+have been calculated. The results are in very good agreementwith the experimental data. In contrast with ruby, the octahedron of ligand oxygen ions surrounding the central Cr3+ion in YAG:Cr3+is compressed along the [111] direction. Thus, for YAG:Cr3+and ruby, the splitting of t23 4.2(or t23 2E)has opposite order, and the trigonal-field parameters of the two crystals have opposite signs. In thermal shifts of R1andR2lines of YAG:Cr3+, the tetnperature-dependent contributions due to EPI are dominant.

关键词： improved ligand-field theory electron-phonon interaction Stokes shift energy spectrum thermal shift g factor

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Effect of rare earths on phase transformation in as-cast ZA27 alloy dur-ing compressive creep

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Rare Metals 2003年第4期22卷 259-264页

作者： WEIXiaowei SHENBaoluo DepamnentofAppliedphysics UniversityofElectronicScienceandTechnologyofChinaChengdu610045China DeparlanentofMetalScience SichuanUniversityChengdu610065China

The effect of the mixed rare earths of Ce on the phase transformation in ascast ZA 27 alloy during compressive was investigated under 37 MPa and at 160 deg C by X-raydiffraction technique and SEM. The results showed that the as cast microstructure of ZA 27-RE alloyconsisted of a dendritic Al-rich alpha' surrounded by Zn-rich beta' phase, interdendritic epsilonphase and Zn-rich eta phase together with a complex Z phase which was a complex constitute compound,(RE,Cu)Al_5Zn_(16), dispersed in crystal interfaces or branch crystal interfaces and stable duringcompressive creep test at 160 deg C. The phase transformations of ZA 27-RE alloy, decomposition ofbeta' phase arid four transformation, were delayed by the addition of rare earths, also the lamellarstructure and the spheroidized structure in ZA 27-RE alloy were finer than in ZA 27 alloy duringcompressive creep test at 160 deg C at the same creep time, and the compressive creep resistance ofZA 27-RE alloy was higher than that of ZA 27 alloy.

关键词： microstructure change compressive creep rare earths ZA 27 alloy

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Peculiar dynamical properties of plutonium hydrides

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Progress in Natural Science:Materials International 2006年第3期16卷 248-254页

作者： MENG Daqiao, ZHU Zhenghe, LUO Deli and JIANG Gang (Institute of Atomic and Molecular physics, sichuan university, chengdu 610065, china National Key Laboratory of Surface physics and Chemistry, Mianyang 621907, china) Institute of Atomic and Molecular physics Sichuan University Chengdu 610065 China National Key Laboratory of Surface physics and Chemistry Mianyang 621907 China

In the present work, the structure and spectra of PuH and PuH2 are defined by B3LYP/SDD method, from which the analytic potential energy function of PuH2 is derived. The analysis of quasi-classical molecular reaction dynamics is performed to study the state-state process of Pu(7Fg) + H2(X1∑g+). It is found that the reaction Pu(7Fg)+H2(X1∑g+)→PuH2(X7B1) has no threshold. The simultaneous hydrogenation process of plutonium with the main product of PuH2 is theoretically proved for the first time.

关键词： hydrogenation reaction of plutonium molecular dynamics density functional theory.

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