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Beam－foil　Spectra　of　Doubly　Excited　Fourelectron　Quintet　States　for　N　Ⅳ－Mg　Ⅸ

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原子与分子物理学报 1996年第2期 119-129页

作者： Zhu Zhenghe(institute of atomic and molecular {3., chengdu university of Science and Technology chengdu 610065 china)J. N. Murrell(School of molecular Sciences, university of Sussex, Brighton BNI 9QJ U. K.) 四川大学原子分子物理所 university of Sussex

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Ｂｅａｍ－ｆｏｉｌ　Ｓｐｅｃｔｒａ　ｏｆ　Ｄｏｕｂｌｙ　Ｅｘｃｉｔｅｄ　Ｆｏｕｒｅｌｅｃｔｒｏｎ　Ｑｕｉｎｔｅｔ　Ｓｔａｔｅｓ　ｆｏｒ　Ｎ　Ⅳ－Ｍｇ　ⅨＢｅａｍ－ｆｏｉｌＳｐｅｃｔｒａｏｆＤｏｕｂｌｙＥｘｃｉｔｅｄＦｏｕｒｅｌｅｃｔｒｏｎＱｕｉｎｔｅ...

关键词： Beam-foil spectra Relativistic Dirac-Fock Maximum probabilitytransition Configuration interaction rule Life time of quintet state

Properties of the Bimetallic RbAun(n=1-10) Clusters:Comparison with Pure Gold Clusters

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Properties of the Bimetallic RbAun(n=1-10) Clusters:Comparis...

Theoretical study of ZnO adsorption and bonding on Al_2O_3.0001) surface

第十六届全国原子与分子物理学术会议

作者： Yan-Fei Hu institute of atomic and molecular {3.,sichuan university,chengdu 610065,china

The density functional method with relativistic effective core potential has been employed to investigate systematically the geometrical structures,relative stabilities, growth-pattern behaviors,and electronic properties of small bimetallic RbAu(n=1-10) and pure gold Au(n≤11) *** stability of the ground state structures of these clusters is examined via the analysis of the averaged stomic binding energies, fragmentation energies,and the second-order difference of energies as a function of the cluster *** calculated results indicate that the averaged binding energies of the RbAu clusters is obviously higher than that of the corresponding pure Au clusters, which implies that the doping of Rb atom can enhance the stability of the gold clusters. In addition,the HOMO-LUMO gaps,charge transfers,chemical hardnesses and polarizabilities have been analyzed and compared *** odd-even alternation behaviors have been observed.

关键词：

来源： cnki会议评论

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Science china(physics,Mechanics & Astronomy) 2004年第6期47卷 664-675页

作者： LI Yanrong1,YANG Chun1,2,XUE Weidong1,LI Jinshan3.& LIU Yonghua3.1.institute of Microelectronics and Solid State Electronics,university of Electronic Science and Technol- ogy of china,{3. 610054,china 2.institute of Mathematics and Software Science,sichuan Normal university,{3. 610068,china 3.institute of Chemical Materials,china Academy of Engineering physics,Mianyang 621000,china institute of Microelectronics and Solid State Electronics University of Electronic Science and Technology of China Chengdu 610054 China institute of Mathematics and Software Science Sichuan Normal University Chengdu 610068 China institute of Chemical Materials China Academy of Engineering Physics Mianyang 621000 China

ZnO adsorption on sapphire (0001) surface is theoretically calculated by using a plane wave ultrasoft pseudo-potential method based on ab initio molecular dynamics. The results reveal that the surface relaxation in the first layer Al-O is reduced, even eliminated after the surface adsorption of ZnO, and the chemical bonding energy is 43..3.±3..6) kJ·mol?1. The chemical bond of ZnO (0.185 ± 0.01 nm) has a 3.° angle away from the adjacent Al-O bond, and the stable chemical adsorption position of the Zn is deflected from the surface O-hexagonal symmetry with an angle of about 3.°. The analysis of the atomic populations, density of state and bonding electronic density before and after the adsorption indicates that the chemical bond formed by the O2 of the ZnO ? and the surface Al3. has a strong ionic bonding characteristic, while the chemical bond formed by the Zn2+ and the surface O2 has an obvious covalent characteristic, which ? comes mainly from the hybridization of the Zn 4s and the O 2p and partially from that of the Zn 3. and the O 2p.

关键词： α-Al2O3.(0001) ZnO ab initio molecular dynamics chemical adsorption density of states

THE MACQM CALCULATION OF THE TOTAL ENERGY CURVE FOR THE ICOSAHEDRAL CENTRAL STRUCTURE OF THE CLUSTER H13.-

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原子与分子物理学报 1998年第1期 118-122页

作者： Zhang Jianping  Li Ping Gou Qingquan ( institute of atomic and molecular Science at High Temperature and High Pressure, {3. Union university chengdu 610065 )

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关键词： MACQM Icosahedral central structure Cluster

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用能量自洽法研究异核双原子分子的势能曲线

物理学报 2003年第2期52卷 307-311页

作者：李新喜孙卫国冯灏四川大学化学工程学院成都610065 四川大学原子与分子物理研究所

用研究双原子分子解析势能函数的新方法———ECM方法进一步研究了一些异核双原子分子的电子基态和激发态 :CIF分子的A3.1 和B0 + (3.)态 ,CH分子的X2 Π态 ,BH分子的X1 Σ+ 态 ,XeO分子的d1 Σ+ 态 ,LaF分子的X1 Σ+态 ,Li7D分子的X1... 详细信息

用研究双原子分子解析势能函数的新方法———ECM方法进一步研究了一些异核双原子分子的电子基态和激发态 :CIF分子的A3.1 和B0 + (3.)态 ,CH分子的X2 Π态 ,BH分子的X1 Σ+ 态 ,XeO分子的d1 Σ+ 态 ,LaF分子的X1 Σ+态 ,Li7D分子的X1 Σ+ 态 ,NaRb分子的X1 Σ+ 态 ,KRb分子的 (2 ) 3.+ 和 2 1 Π态等 .获得的势能曲线表明 ,ECM势能很好地符合Rydberg Klein Rees(RKR)值 ,得到了比Morse势 ,huxley Murrell Sorbie(HMS)势更令人满意的结果 .而且在分子渐近区和分子离解区域 ,ECM方法还能得到RKR可能缺乏的可靠物理数据 .

关键词：热能曲线能量自洽双原子分析势能函数电子态 ECM

EQUATION OF STATE CALCULATIONS FOR HOT, DENSE MATTER AT ARBITRARY DENSITIES AND TEMPERATURES

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Acta Mechanica Sinica 1989年第4期5卷 361-368页

作者： Li Zhaoning Pan Shoufu institute of atomic and molecular {3., Jilin university institute of atomic and molecular {3. Jilin University Jilin China

Within the approximations of spherical lattice cell, central-field, and relativistic Fermi statis- tics, an algorithm with average atom model is presented to calculate the electronic energy levels and equation of state for hot and dense matter at arbitrary densities and temperatures. Choosing Zink's analytical potential as initial potential, we have solved the Dirac-Slater equation which satisfies the Weigner-Seitz boundary condition. The electronic energy bands are not taken into account. Tak- ing energy level degeneracy as a continuous function of density, we have considered the pressure ionization effects for highly dense matter. Results for ^(13.Al atom are shown.

关键词： average atom model equation of state Dirac-Slater equation pressure ionization effect.

A scheme for the RCP pattern of the nano-structure

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Communications in Nonlinear Science and Numerical Simulation 2001年第4期6卷 201-204页

作者： Guangwu YAN, Hongxue QU and Bing YAN Department of Mathematics, Jilin university, Changchun 13.012, china institute of {3. and molecular physics, Jilin university. Changchun 13.023. china Department of Mathematics Juin University Changchun 130012 China Inst. of Atom. and molecular physics Jilin University Changchun 130023 China

A new scheme for the Random-Continuous-Pile (RCP) pattern is proposed to simulate a two-dimensional structure The RCP pattern is plotted.

关键词： RCP pattern. Maxwell distribution balls-filling

The anharmonic effect study of coupled Morse oscillators for the unimolecular reaction

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Science china Chemistry 2008年第12期51卷 1146-1152页

作者： YAO Li1,2 & LIN Sheng-Hsien2,3. Department of physics, Dalian Maritime university, Dalian 116026, china 2 {3. of atomic and molecular Sciences, Academia Sinica, Taipei 10764, china 3.Department of Applied Chemistry and {3. of molecular Sciences, Chiao-Tung university, Hsinchu 3.051, Taiwan, china Department of physics Dalian Maritime University Dalian China institute of atomic and molecular Sciences Academia Sinica Taipei China Department of Applied Chemistry and institute of molecular Sciences Chiao-Tung University Hsinchu Taiwan China

The importance of anharmonic effect in dissociation of molecular systems especially clusters has been noted. In this paper, we shall study the effect of coupled anharmonic oscillator of the standard bilinear form (SBF) Morse oscillator (MO) potential on unimolecular reaction. We shall use the systematic theoretical approach, YL method, proposed by Yao and Lin (YAO L, et. al. J Phys Chem A, 2007, 111(29): 6722-6729), which can evaluate anharmonic effects on the rate constants based on the transition state theory. In treating the anharmonic effect with the Morse oscillator potential on unimolecular reactions under collision-free conditions by using the RRKM (Rice-Ramsperger-Kassel-Marcus) theory, the in-verse Laplace transformation of the partition functions was used to obtain the total amount of state and density of state by using the first-order and the second-order approximations of the saddle-point method. To demonstrate the anharmonic effect of the SBF Morse model, we choose some model systems and a real reaction as examples.

关键词： anharmonic effect standard bilinear form Morse oscillator rate constant RRKM theory

SHOCK　COMPRESSION　BEHAVIOR　OF　BROMOFORM

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原子与分子物理学报 1996年第4期 5-11页

作者： a. Lab for Shock Wave and Detonation physics Research, Southwest institute of Fluid physics, P.O.Box 523.61, {3., sichuan 610003. P.R.china b. institute of Applied physics, sichuan Union university, {3., sichuan 610065, P.R.china c. Current

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关键词： Bromoform Shock compression EOS Two stage light gas gun