对ALADIN量热曲线的新解释

基于扩展的Skyrme有效相互作用 ,在Hartree Fock近似下 ,研究了激发能与温度、密度的关系 .计算结果与ALADIN小组的实验结果十分符合 .并指出ALADIN量热曲线中的温度平台是由压缩激发能所致 .这说明出现液 气相变并不是ALADIN量热曲线的唯一解释 .从而对ALADIN量热曲线提出了一种新解释 .

Shell-model Hamiltonian from self-consistent mean-field model: N = Z nuclei

We propose a procedure to determine the effective nuclear shell-model Hamiltonian in a truncated space from a self-consistent mean-field model, e.g., the Skyrme model. The parameters of pairing plus quadrupole-quadrupole interaction with monopole force are obtained so that the potential energy surface of the Skyrme Hartree-Fock + BCS calculation is reproduced. We test our method for N = Z nuclei in the fpg- and sd-shell regions. It is shown that the calculated energy spectra with these parameters are in a good agreement with experimental data, in which the importance of the monopole interaction is discussed. This method may represent a practical way of defining the Hamiltonian for general shell-model calculations. (C) 2009 Elsevier B.V. All rights reserved.

Theoretical study of p-d hybridization in Co perovskite

The real-space recursion method and unrestricted Hartree-Fock approximation have been applied to calculate the density of states of various Co perovskite, CeCoO3, SrCoO3 and Sr1-xCexCoO3. We have studied the magnetically ordered states of these Co perovskites in an enlarged double cell, and find its various magnetic structures due to the occupancy of 3d band and its interaction with neighboring Co ions. In this study, we have studied the p-d hybridization of the three Co perovskites, we find t(2g) electrons are localized and the flat e(g) band is responsible for the itinerant behavior, and although the rare earth elements itself contribute little to the DOS at the Fermi energy, the DOS at Fermi energy and the magnetic moment changed consequently because of different valence of Co ions in these compounds and p-d hybridization effect is very important. (C) 2009 Elsevier B.V. All rights reserved.

Hyperfine quenching of the 3s3p P-3(0) level in Mg-like ions

Hyperfine quenching rates of the 3s3p P-3(0) level in Mg-like ions were calculated using the GRASP2K package based on the multi-configuration Dirac-Hartree-Fock method. Valence and core-valence correlation effects were accounted for in a systematic way. Breit interactions and QED effects were included in the subsequent relativistic CI calculations. Calculated rates were compared with other theoretical values and with experiment, and a good agreement with the latest experimental value for the Al-27(+) ion (Rosenband et al 2007 Phys. Rev. Lett. 98 220801) was found. Furthermore, we showed in detail the contributions from Breit interaction and QED effects to concerned physical properties. Finally, electronic data were presented in terms of a general scaling law in Z that, given isotopic nuclear spin and magnetic moment, allows hyperfine-induced decay rates to be estimated for any isotope along the isoelectronic sequence.

Analysis of the xuv photoabsorption spectrum of Au2+, Au3+, and Au4+

The photoabsorption processes of Au2+, Au3+, and Au4+ have been investigated experimentally and theoretically in the 70-127 eV region. Using the dual laser-produced plasma technique, the 4f and 5p photoabsorption spectrum has been recorded at 50 ns time delay and was found to be dominated by a great number of lines from 4f-5d, 6d and 5p-5d, 6s transitions, which have been identified by comparison with the aid of Hartree-Fock with configuration interaction calculations. The characteristic feature of the spectrum is that satellite lines from excited configurations containing one or two 6s electrons are more important than resonance lines, and with increasing ionization, satellite contributions from states with one 6s spectator electron gradually become more important than those with two 6s spectator electrons. Based on the assumption of a normalized Boltzmann distribution among the excited states and a steady-state collisional-radiative model, we succeeded in reproducing a spectrum which is in good agreement with experiment.

Microscopic Three-Body Force Effect on Nucleon-Nucleon Cross Sections in Symmetric Nuclear Matter

We provide a microscopic calculation of neutron-proton and proton-proton cross sections in symmetric nuclear matter at various densities, using the Brueckner-Hartee-Fock approximation scheme with the Argonne V-14 potential including the contribution of microscopic three-body force. We investigate separately the effects of three-body force on the effective mass and on the scattering amplitude. In the present calculation, the rearrangement contribution of three-body force is considered, which will reduce the neutron and proton effective mass, and depress the amplitude of cross section. The effect of three body force is shown to be repulsive, especially in high densities and large momenta, which will suppress the cross section markedly.

Theoretical analysis of xuv photoabsorption spectra of laser-produced iodine plasmas

The 4d photoabsorption spectra of I2+, I3+, and I4+ have been obtained in the 70-127 eV region with the dual laser-produced plasma technique at time delays ranging from 400 to 520 ns. With decreasing time delay, the dominant contribution to the spectra evolves from the I2+ to the I4+ ions, and each spectrum contains discrete 4d-nf transitions and a broad 4d-epsilon f shape resonance, which are identified with the aid of multiconfiguration Hartree-Fock calculations. The excited states decay by direct autoionization involving 5s or 5p electrons, and rates for the different processes and resulting linewidths were calculated. With increasing ionization, the 4d-epsilon f shape resonance become intense and broader in going from I2+ to I3+, and then vanishes at I5+. In addition, the discrete structure of the calculated spectrum of each ion gradually approaches the corresponding shape resonance position. Based on the assumption of a normalized Boltzmann distribution among the excited states and a steady-state collisional-radiative model, we reproduced spectra which are in good agreement with experiment.

EOS and Single Particle Properties of Asymmetric Nuclear Matter

We have investigated the equation of state (EOS) and single particle (s.p.) properties of asymmetric nuclear matter within the framework of the Brueckner-Bethe-Goldstone approach. We have discussed particularly the effect of microscopic three-body forces (TBF). It is shown that the TBF affects significantly the predicted properties of nuclear matter at high densities.

Two-electron-one-photon M1 and E2 transitions between the states of the 2p(3) and 2s(2)2p odd configurations for B-like ions with 18 <= Z <= 92

Two-electron-one-photon (TEOP) M1 and E2 transition energies, line strengths and transition probabilities between the states of the 2p(3) and 2s(2)2p odd configurations for B-like ions with 18 <= Z <= 92 have been calculated using the GRASP2K package based on the multiconfiguration Dirac-Hartree-Fock (MCDHF) method. Employing active-space techniques to expand the configuration list, we have systematically considered the valence, core-valence and core-core electron correlation effects. Breit interaction and quantum electrodynamical (QED) effects were also included to correct atomic state wavefunctions and the corresponding energies. Influences of electron correlation, Breit interaction and QED effects on transition energies and line strengths of the TEOP M1 and E2 transitions were analysed in detail. The present results were also compared with other theoretical and experimental values.

The effect of hyperfine interaction on the lifetime of the 3s3p P-3(2) level of Mg-like ions

On the basis of previous work, the hyperfine-induced 3s3p P-3(2) -> 3s(2) S-1(0) E1 transition probabilities of Mg-like ions were further calculated using the GRASP2K package based on the multiconfiguration Dirac-Hartree-Fock method. The contribution to the lifetime of the P-3(2) level from the 3s3p P-3(2) -> 3s(2) S-1(0) hyperfine-induced E1, 3s3p P-3(2) -> 3s3p P-3(1) M1, 3s3p P-3(2) -> 3s(2) S-1(0) M2 and 3s3p P-3(2) -> 3s3p P-3(0,1) E2 transition was discussed in detail. It was found that hyperfine interaction has an obvious effect on the lifetime at the beginning of the Mg-like isoelectronic sequence.

中能重离子碰撞中的同位旋效应及非对称核物质的状态方程研究

本论文介绍了放射性核束物理研究的现状以及当前常用的几种同位旋相关的重离子微观输运理论，系统描述了非对称核物质的状态方程、中能重离子碰撞中的同位旋效应以及中子星的性质。基于 Hartree-Fock 理论和扩展的 Skyrme 相互作用，在核物质近似下得到了一个非相对论性的密度、温度和同位旋相关的核物质状态方程 (IEOS)。系统研究了核物质状态方程的同位旋效应。讨论了核子的平均场、核物质的不可压缩系数、核子的有效质量以及核物质临界温度的同位旋相关性，并且给出了核物质饱笔点处的饱和密度、不可压缩系数以及单核子结合能的抛物线规律。同时，探讨了对称能的温度和密度相关性，给出了零温度时对称能的解析表达式，并提出了对称能温度相关性的抛物线规律，发现对称能随着温度的升高而减小。另外，基于以上的同位旋相关的核物质状态方程，对 ALADIN's Caloric Curve 给出了一种静态解释。在传统量子分子动力学 (QMD) 模型的基础上，通过在相互作用平均场、两体碰撞、泡利阻塞、初始化以及碎片构造过程中适当地考虑同位旋自由度，得到了一个同位旋相关的 QMD 模型 (IQMD 模型)。利用IQMD模型系统研究了中能重离子碰撞中的同位旋效应。例如，中能重离子碰撞中同位旋自由度的弛豫、重离子碰撞中核子前平衡发射的同位旋效应、重离子碰撞中的集体流（包括直接流、转动流、挤出流和径向流）及其同位旋相关性、原子核多重碎裂的同位旋效应及其消失、重离子碰撞中的化学不稳定性以及中能重离子碰撞中如何选取事件的碰撞参数及其同位旋效应等。同样，在传统的 Boltzmann-Langevin 方程中适当地考虑同位旋自由度，得到了同位旋相关的Boltzmann-Langevin方程 (IBLE)，利用IBLE研究了 ~(19)Na的产生截面。另外，利用IQMD模型探讨了多重碎裂的"neck" 机制以及重离子碰撞中局域势的有限程效应。基于前面给出的非相对论的核物质状态方程，系统研究了中子星的性质，如中子星的化学组份、质量、结合能、半径、密度剖面、转动惯量及表面红移等。结果表明，使用一些常用的 Skyrme 势参数能够给出与天文学观测相一致的结果。

基于重离子输运理论对超重核合成及非对称核物质状态方程的研究

本论文基于重离子输运理论模型对当前人们感兴趣的超重核合成及非对称核物质状态方程做了研究。基于双核系统概念建立了一个描述超重核合成的理论模型。这个模型中通过求解Fokker-Planck方程来描述重离子碰撞过程的能量、角动量以及形变等的弛豫过程，从而合理地包含了重离子熔合过程中的动力学效应。在求解弹靶的质量扩散时采用了数值求解主方程的方法，避免对势能面做任何近似，因此能够充分地体现重离子熔合过程中弹靶的结构效应。本文利用这一模型计算了重离子熔合形成超重元素的最佳激发能、熔合几率、复合核的存活几率以及蒸发剩余核截面等，并给出了合成超重核的最佳弹靶组合。计算了超重核形成的最佳激发能，在符合已有最佳激发能实验数据的基础上预言了基于冷熔合反应合成114，116和118号元素的最佳激发能。计算了重离子熔合反应的熔合几率。结果表明，随着反应系统变得越来越重，重离子的熔合几率呈指数规律下降，准裂变变得越来越严重。这解释了实验上观测到的超重剩余核截面随体系的变重而急剧下降的现象。研究了重离子熔合截面的弹靶相关性。结果表明弹靶的质量非对称度越高越有利于熔合生成复合核，同时重离子熔合截面还强烈地依赖于弹靶结构。重离子的熔合过程是合成超重元素的关键因素之一，另一个影响超重核合成的因素是超重复合核的存活几率。基于统计模型，系统的研究了超重复合核存活几率的质量、能量、角动量等相关性。计算了基于冷熔合反应的蒸发剩余截面，得到的结果与实验基本符合，并预言了基于冷熔合反应生成114，116和115号元素的截面。在研究超重核蒸发剩余截面的弹靶相关性的基础上给出了合成超重核的最佳弹靶组合。计算表明，在挑选弹靶组合时使得合成的超重复合核是奇A核则会得到更高的奇数中子蒸发剩余核截面。计算给出了超重复合核的自旋布居及其对裂变位垒和鞍点态形变的依赖性。发现超重复合核的自旋布居强烈地依赖于复合核的裂变位垒，高的裂变位垒会给出宽的自旋布居；而超重复合核的自旋布居对鞍点态形变不是很敏感。另外研究了多核子转移反应合成超重元素的可能性。结果表明基于多核子转移反应合成大于108号的元素是很困难的。非对称核物质状态方程由于其对天体物理及理解奇异核结构的重要性，因此是人们长期以来一直感兴趣的研究内容，然而直到现在人们对核物质状态方程特别是高密核物质和非对称核物质状态状态方程仍了解甚少。基于Skyrme-Hartree-Fock理论以及同位旋相关的量子分子动力学（IQMD）模型研究了非对称核物质的化学不稳定性，结果表明非对称核物质可以发生化学不稳定性，且化学不稳定性发生的条件依赖于单粒子势能的密度相关形式。同时计算表明化学不稳定性是可以发生在真实的重离子碰撞过程中的，且在入射能量较高时化学不稳定性会消失。另外首次研究了高密核物质的化学不稳定性及其发生的条件。由于实验室很难达到很高密度的核物质，而中子星是由致密的极丰中子物质组成，因此提供了研究高密非对称核物质的自然实验室。基于Skyrme-Hartree-Fock理论研究了两种典型的非对称核物质状态方程（软对称势和硬对称势）对中子星中质子百分比的影响。另外研究了热中子星中质子百分比的温度相关性，发现热中子星中质子百分比随温度的升高而减小。基于IQMD模型研究了同位旋相分化现象的产生机制。通过与MSU的实验数据比较指出核物质应该有软的对称势。研究了重离子碰撞过程中的径向流现象，及其同位旋效应。计算了径向流产生的能量闭，并给出了实验上利用径向流产生的能量闭来提取非对称核物质状态方程的方法。

三体核力影响下的核物质状态方程及中子星物质中的中子质子超流性

本论文介绍了极端条件下核物质研究的现状以及目前常用的几种核多体方法，系统描述了冷、热非对称核物质的状态方程和刀稳定中子星物质中的15。态中子和质子超流性，特别是微观三体核力对此所产生的影响。通过引入微观三体核力，扩展了有限温度的BI．tleclcller-Hal'tree-Fock（FTBHF）理论。利用这一扩展的理沦，详细研究了同位旋非对称热核物质的状态方程、液气相变临界现象以及三体核力对此所产生的影响。在不同的中质比条件下，重点讨论了热核物质液气相变的临界温度和动力学不稳定区域的温度、同位旋相关性。由此表明，三体核力的引入在一定程度上降低了液气相变的临界温度值，在固定的温度和密度下，非对称核物质的压弧随同位旋非对称度的增加而单调的增力日，而且随着核物质温度的升高和非对称度的增加，动力学不稳定区域逐渐缩小。通过与其它理论模型（特别是Di1'ac-BHF方法）所预言的结果相比较，就目前扩展的包含三体核力修正的FTBHF理论与Dilac-BHF方法所计算的临界温度的差异问题，文中给出一种可能的解释。通过计算热核物质的单粒子结合能，给出了有限温度条件下对称能的计算方式，并且细致研究了不同温度、密度下的对称能以及三体核力在高密度区域对对称能的影响。结果表明，微观三体核力强烈影响着高密度区域的对称能，使其对温度的变化更加明显。此外，其它重要物理量（例如中子和质子的单粒子势能、有效质量等）的同位旋依赖性和温度、密度相关性在文中也被详细的讨论。利用质量算子的空穴线展井，表明了在基态关联所导致的对单核子势的重排修正项影响下的HLlgenholtz-VanHove(HVH)定理的恢复程度，并且进一步计算了中子和质子化学势。并且以包含兰体核力的FTBI-方法为基础，研究了热核物质中重排项的密度和温度依赖性并讨论了三体核力对重排项的影响。通过计算不同温度和密度下的核物质中单核子势和核子有效质量，特别是研究和讨论了基态关联效应和三体核力贡献对热核物质中单核子势的影响，表明了基态关联和三体核力对单核子势修正的重要性。利用BHF和BCS的理论方法，计算了β稳定中子星物质中处于150态的中子和质子的对关联能隙，着重研究和讨论了三体核力的影响。结果表明，三体核力对刀稳定物质中｛s0态中子超流性的影响相对较小，但是对，S0态质子超流性具有重要影响，其效应随核子数密度的增大而迅速增强。三体核力的主要作用是强烈地抑制了高密度区刀稳定中子星物质中的150态质子超流性，而且三体核力对中子星物质中，So态超流相的抑制效应主要是通过质子或中子的有效对相互作用而起作用的。

非相对论重离子碰撞动力学的两体关联输运理论

论文系统地介绍和分析了当前几类描述重离子碰撞动力学过程输运理论的优点和缺点，并针对这些理论的不足作为建立我们理论模型的出发点。例如BUU（Boltzmann-Uehling-Uhlenbeck）系列的输运过程，可以通过不同方法从量子多体理论依照扩展的时间相关的Hartree-Fock（ETDHF）的基本思想推导出来，并对重离子碰撞过程中有关平均场物理量给出了合理的描述。但由于推导中采用了一些半经典近似和参数化近似，破坏了平均场合碰撞项之间的动力学自洽耦合。特别是数值计算中采用了实验粒子系综平均法，从而丢失了多体关联和涨落，使其无法直接描述重离子碰撞中基本的碎块形成和多重碎裂过程。而量子分子动力学（QMD）系列的理论能够给出重离子碰撞过程中碎块形成的动力学描述，但至今无法从量子多体理论推导出有关QMD的输运方程。碰撞项是在数值计算中通过Monte Carlo抽样技术人为地加入的。那么，如何从量子多体理论出发推导出描述重离子碰撞动力学过程的，可将时间相关的平均场，多体关联进行自洽耦合描述的量子输运理论就成了本论文工作的中心目的。 基于王顺金等人建立的多体关联动力学理论，选用时间相关的相干态单粒子基矢作为新理论的工作表象，对两体关联动力学中的一体密度矩阵和两体关联函数进行轨道展开，推导出了描述非相对论重离子碰撞动力学过程的两体关联输运理论TBCTT（Two-Body Correlation Transport Theory）。TBCTT是一组包括时间相关的平均场，两体关联和Pauli原理的自洽耦合的动力学方程组。其中时间相关的相干单粒子基矢是该理论的一个关键问题。其时间演化的动力学可由多种不同的方法得到，如时间相关的Hartree-Fock方法，时间相关的变分方法等。但作为建立TBCTT工作的第一步，为了计算简便，我们采用经典的Hamilton方程来描述相干单粒子基矢中相空间参数的时间演化，然后通过与两体关联动力学的耦合而恢复TBCCT基本的量子特征。 利用TBCTT对几组轻的碰撞系统进行了数值计算和分析。计算结果表明：TBCTT可以给出重离子碰撞过程中的有关物理量时间演化过程的合理描述，得到了在不同入射道条件下与QMD模型的可比性结果。同时也在组态空间的有限截断和两体关联函数不同的等级截断下均得到了碰撞系统总动量，总能量和总粒子数的近似守恒结果，特别是能量守恒，这是一般半经典输运理论中一个重要的困难问题。另外还得到了两体关联函数不同的等级截断近似对碰撞动力学方面不同的描述。所用这些数值计算结果充分表明：TBCTT是一个有希望和有发展前途的能够描述重离子碰撞动力学的量子输运理论。最后我们对当前计算中所采用的近似和存在的问题进行了分析和讨论，提出了进一步改进和完善TBCTT的途径和方案。 我们在开始TBCTT的研究之前还对QMD进行了仔细的研究和改进。通过在平均场中引入Pauli势和对称势并利用摩擦冷却方法构造原子核基态，得到了一种改进的量子分子动力学MQMD。利用这种MQMD研究了12C+12C反应多重碎裂过程中的核结构效应，得到了与AMD和实验数据基本一致的结果。对QMD的改进和应用为开展TBCTT的研究工作创造了必要条件和准备。

SOLVENT AND SUBSTITUENT EFFECTS ON THE INTRAMOLECULAR AMIDE HYDROLYSIS OF N-METHYLMALEAMIC ACID

Intramolecular amide hydrolysis of N-methylmaleamic acid is revisited at the B3LYP/6-311G(2df,p)//B3LYP/6-31G(d,p)+ZVPE level, including solvent effects at the CPCM-B3LYP/6-311G(2df,p)//Onsager-B3LYP/6-31G(d,p)+ZPVE level. The concerted reaction mechanism is energetically favorable over stepwise reaction mechanisms in both the gas phase and solution. The calculated reaction barriers are significantly lower in solution than in the gas phase. In addition, it is concluded that the substituents of the four N-methylmaleamic acid derivatives considered herein have a significant effect on the gas-phase reaction barriers but a smaller, or little, effect on the barriers in solution.