中子及中子星物质中的3PF2态超流性和微观三体核力效力效应

本论文介绍了当前中子及中子星物质中超流性研究的背景及现状、核多体理论Brueckner-Hartree-Fock及同位旋相关的Brueckner-Hartree-Fock方法，以及利用BHF和BCS理论计算中子及中子星物质中的对关联能隙方法。系统计算并描述了中子及中子星物质中子的3PF2态超流性，并重点考虑了利用介子交换流方法建立的微观三体核力所产生的影响。 我们的研究结果表明：三体核力对中子物质中3PF2态中子超流性有强烈的增强效应。 当在BCS能隙方程中采用自由粒子能谱近似时，三体核力使相应的对关联能隙峰值增加了77%(由0.64MeV增大到1.13MeV)；当采用自洽BHF单粒子能谱时，三体核力导致相应的对关联能隙峰值由0.22MeV增大到0.50MeV，增加了约127%。 三体核力使中子星物质中3PF2态中子超流能隙随着密度的增大而单调递增。当采用自洽BHF单粒子能谱时不考虑三体核力时，对关联能隙峰值在密度约1.9fm-3时有峰值0.19MeV。而在这个两体力导致的能隙的峰值密度，三体核力导致相应的对关联能隙由0.19MeV增大到0.36MeV

DBHF方法和核物质的性质

基于Dirac-Brueckner-Hartree-Fock（DBHF）方法的输入量是由NN散射和氘核数据确定的自由NN势，没有可调参数，这样可自洽地求解核物质的性质；同时，它给出的核物质的饱和性质（核物质的饱和能量和饱和密度）明显符合经验值。在论文的第一部分中，我们采用DBHF方法来计算研究了核物质性质的一系列物理量在核介质中的变化行为以及不同的T矩阵协变表示对这种行为的影响，譬如核物质中的自能，单粒子能量，核状态方程以及核物质的热力学自洽性等。同时从DBHF方法中给出的两核子的有效相互作用T矩阵出发，我们可以直接得出介质中核子-核子反应的总截面和微分截面，作为输运理论输入量的介质中的截面，对重离子碰撞中的各物理量有重要影响。论文的第二部分是计算研究同位旋非对称核物质的性质。作为通向研究有限核的一个中间过程，非对称核物质的研究对丰中子核物理以及核天体物理具有重要的意义。我们首先将对称的DBHF方法推广到非对称的情况，然后基于非对称的DBHF方法计算研究非对称核物质的性质，特别是不同定义的非相对论有效质量和Dirac有效质量在非对称核物质中的劈裂效应

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。

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.

Gas-phase ion-molecule reactions of C-60 with the plasma of methyl acrylate

The gas-phase ion-molecule reactions of C-60 with the plasma generated from methyl acrylate under self-chemical ionization conditions were studied by use of a triple-quadrupole mass spectrometer. The adduct cation [C60C3H3O](+) and protonated molecular ion [C60H](+) were observed as the major product ions. The former adduct ion is formed by electrophilic reaction of C-60 with the ion [CH2=CHCO](+), a main fragment ion resulting from the methyl acrylate molecular ion [CH2=CHCOOCH3](+) through alpha cleavage. The latter ion is generated by proton transfer from protonated methyl acrylate to C-60. Semi-empirical quantum chemical calculations have been performed for the eight possible isomers of [C60C3H3O](+) at the Hartree-Fock level by use of the AMI method. The results show three types of cycloadducts as the most stable structures among the possible isomers.

Theoretical investigation of LaC2 and LaC2+ clusters

LaC2 (with doublet and quartet states) and LaC2+ (with singlet and triplet states) cluster have been studied by using the B3LYP (Becke three-parameter/Lee-Yang-Parr) density functional method and the HF (Hartree-Fock) method with LANLIDZ basis set. For each cluster, four possible isomers in C-2v, C-s, C-proportional to v and D-proportional to h symmetries have been investigated. The results indicate that structures in C-s symmetry are local minima in all cases and, in most cases (particularly for high spin states), our initial guess in C-s symmetry converges to structures in C-2v symmetry. For the isomers in C-2v, C-proportional to v and D-proportional to h symmetries, local minima were found to be dependent on the method and spin state. The two clusters may also exist as linear chains. The ordering of the binding energies for the isomers in all spin states is C-s similar to C-2v < C-proportional to v < D-proportional to h. The ionization potential of LaC2 is reported as well. (C) 1998 Elsevier Science B.V.

Theoretical investigation of LaCn+ (n=2-8) clusters

LaCn+ (n = 2-8) have been studied using Hartree-Fock (HF) and B3LYP density functional method. The results indicated that at both levels, isomers with C-2v, C-s symmetry for n = 2, and edge insertion isomer for n = 4, 6, 8, as well as edge binding isomer for n = 3, 5, 7 were found as ground states. This is in good agreement with experimental results. The exceptional case is for n = 6 at B3LYP level, in which edge insertion and edge binding isomers were computed to be near isoenergetic. (C) 1997 Elsevier Science B.V.

Gas-phase ion-molecule reactions of C-60 and theoretical studies of [C60C2H3O](+) adduct cations

Gas-phase ion-molecule reactions of buckminsterfullerene (C-60) with the acetyl cation CH3-C-+=O (m/z 43) and formylmethyl cation (CH2)-C-+-CH=O (m/z 43, or oxiranyl cation), generated from the self-chemical ionization of acetone and vinyl acetate, respectively, were studied in the ion source of a mass spectrometer. Adduct cations [C60C2H3O](+) (m/z 763) and protonated C-60, [C60H](+) (m/z 721), were observed as the major products. AM1 semiempirical molecular orbital calculations on the possible structures, stabilities and charge locations of the isomers of the adducts [C60C2H3O](+) were carried out at the restricted Hartree-Fock level. The results indicated that the sigma-addition product [C-60-COCH3](+) is the most stable adduct for the reaction of C-60 with CH3-C-+=O rather than that resulting from the [2+2] cycloaddition. The [2+3] cycloadduct and the sigma-adduct [C60CH2CHO](+) might be the most possible coexisting products for the reactions of C-60 with (CH2)-C-+-CH=O or oxiranyl cation. Other [C60C2H3O](+) isomers are also discussed. (C) 1997 by John Wiley & Sons, Ltd.

Latest development of the combinatorial model of nuclear level densities

The combinatorial model of nuclear level densities has now reached a level of accuracy comparable to that of the best global analytical expressions without suffering from the limits imposed by the statistical hypothesis on which the latter expressions rely. In particular, it provides, naturally, non-Gaussian spin distribution as well as non-equipartition of parities which are known to have an impact on cross section predictions at low energies [1, 2, 3]. Our previous global models developed in Refs. [1, 2] suffered from deficiencies, in particular in the way the collective effects - both vibrational and rotational - were treated. We have recently improved this treatment using simultaneously the single-particle levels and collective properties predicted by a newly derived Gogny interaction [4], therefore enabling a microscopic description of energy-dependent shell, pairing and deformation effects. In addition for deformed nuclei, the transition to sphericity is coherently taken into account on the basis of a temperature-dependent Hartree-Fock calculation which provides at each temperature the structure properties needed to build the level densities. This new method is described and shown to give promising results with respect to available experimental data.

Role of Landau quantization on the neutron-drip transition in magnetar crusts

The role of a strong magnetic field on the neutron-drip transition in the crust of a magnetar is studied. The composition of the crust and the neutron-drip threshold are determined numerically for different magnetic field strengths using the experimental atomic mass measurements from the 2012 Atomic Mass Evaluation complemented with theoretical masses calculated from the Brussels-Montreal Hartree-Fock-Bogoliubov nuclear mass model HFB-24. The equilibrium nucleus at the neutron-drip point is found to be independent of the magnetic field strength. As demonstrated analytically, the neutron-drip density and pressure increase almost linearly with the magnetic field strength in the strongly quantizing regime for which electrons lie in the lowest Landau level. For weaker magnetic fields, the neutron-drip density exhibits typical quantum oscillations. In this case, the neutron-drip density can be either increased by about 14% or decreased by 25% depending on the magnetic field strength. These variations are shown to be almost universal, independently of the nuclear mass model employed. These results may have important implications for the physical interpretation of timing irregularities and quasiperiodic oscillations detected in soft gamma-ray repeaters and anomalous x-ray pulsars, as well as for the cooling of strongly magnetized neutron stars.

Radiative lifetimes of metastable states of negative ions

We present a technique for measuring the radiative lifetimes of metastable states of negative ions that involves the use of a heavy-ion storage ring. The method has been applied to investigate the radiative decay of the np3 2P1/2 levels of Te–(n=5) and Se–(n=4) and the 3p3 2D state of Si– for which the J=3/2 and 5/2 levels were unresolved. All of these states are metastable and decay primarily by emission of E2 and M1 radiation. Multi Configuration Dirac-Hartree-Fock calculations of rates for the transitions in Te– and Se– yielded lifetimes of 0.45 s and 4.7 s, respectively. The measured values agree well with these predicted values. In the case of the 2D state of Si–, however, our measurement was only able to set a lower limit on the lifetime. The upper limit of the lifetime that can be measured with our apparatus is set by how long the ions can be stored in the ring, a limit determined by the rate of collisional detachment. Our lower limit of 1 min for the lifetime of the 2D state is consistent with both the calculated lifetimes of 162 s for the 2D3/2 level and 27.3 h for the 2D5/2 level reported by O'Malley and Beck and 14.5 h and 12.5 h, respectively, from our Breit-Pauli calculations.

Independent particle descriptions of tunneling using the many-body quantum transport approach

Currents across thin insulators are commonly taken as single electrons moving across classically forbidden regions; this independent particle picture is well-known to describe most tunneling phenomena. Examining quantum transport from a different perspective, i.e., by explicit treatment of electron-electron interactions, we evaluate different single particle approximations with specific application to tunneling in metal-molecule-metal junctions. We find maximizing the overlap of a Slater determinant composed of single-particle states to the many-body current-carrying state is more important than energy minimization for defining single-particle approximations in a system with open boundary conditions. Thus the most suitable single particle effective potential is not one commonly in use by electronic structure methods, such as the Hartree-Fock or Kohn-Sham approximations.

Correlated electron-ion dynamics: the excitation of atomic motion by energetic electrons

Correlated electron-ion dynamics (CEID) is an extension of molecular dynamics that allows us to introduce in a correct manner the exchange of energy between electrons and ions. The formalism is based on a systematic approximation: small amplitude moment expansion. This formalism is extended here to include the explicit quantum spread of the ions and a generalization of the Hartree-Fock approximation for incoherent sums of Slater determinants. We demonstrate that the resultant dynamical equations reproduce analytically the selection rules for inelastic electron-phonon scattering from perturbation theory, which control the mutually driven excitations of the two interacting subsystems. We then use CEID to make direct numerical simulations of inelastic current-voltage spectroscopy in atomic wires, and to exhibit the crossover from ionic cooling to heating as a function of the relative degree of excitation of the electronic and ionic subsystems.