用对称的三聚物分子研究三组分纠缠和分子内能量动力学

为了建立纠缠与能量的联系, 研究了对称三聚物分子的不同初始态的量子纠缠动力学, 用共生度描述三组分纠缠,计算了三个振动模之间的相互作用能. 结果表明非简谐振动局域态的共生度与相互作用能是正关联占优,而简谐振动局域态的共生度与相互作用能是反关联占优.     

Ground state of a Uranium impurity in a metal: Inclusion of Self-Energy terms

A previous investigation of the system ground state for the mixed-valent Uranium ion fluctuating between two magnetic configurations in a free-electron sea is extended by including the Self-Energy terms (by Self-Energy terms we refer to additional terms in the wave function that contain electron-hole excitations of the Fermi sea) in the ground state variational functions. It is found that the presence of one electron-hole pair excitation in the calculation has risen the singlet to magnetic state energy separation as compared to the zero-order case.     

Oscillator strengths of the intersubband electronic transitions in the hydrogenic nano-antidots

We calculate the oscillator strengths of the quantum antidots with hydrogenic donor impurity at the center, for transitions from the ground state to the first as well as the second excited state, in two and three dimensions, with both finite and infinite potential energy barriers. For this purpose, the binding energy spectrum and the corresponding wavefunctions, are first determined in terms of the Whittaker and the hypergeometric functions. The results are tested against the well understood limiting cases such as the free hydrogen atom in the bulk material, and also compared with the previously reported work. It is found, in particular, that the oscillator strength characterizing the transitions from the ground state to the second excited state, though negligible for small antidot radii, becomes significantly large and indeed comparable with that of the transitions to the first excited state for large enough antidot radii.     

ELECTRONIC SPECTRAL PROPERTIES OF ONE-DIMENSIONAL NANOSTRUCTURED SYSTEMS

Introducing a model nanostructured chain, we study the electronic properties of one-dimensional ordered nanostructured solids in terms of an exact Green's function renormalization-group approach, It is found that two kinds of electronic state, namely localized state and extended statess exist in certain energy regions. As the grain size decreases, the energy regions corresponding to the extended quantity, as well as the gaps, become wider, while the number of the isolated peaks decreases. Furthermore, the appearances of isolated peaks are mainly, due to the modulations of the interface sites.     

State equations for massless spin fields in static spherical spacetime filled with quintessence

The entropy density, energy density, pressure and equation of state for the gases of massless particles with spin s ≤ 2 around the static spherical black hole with quintessence are investigated by using the brick-wall method. It is shown that the state equations for spin fields in curved spacetime do not take the same forms as that in flat spacetime and contain additional terms with spin dependence. Then the character of the terms and the effect of quintessence and spin on them are discussed.     

Equation of State of Quark-Gluon Plasma Using a Simple Statistical Model

A statistical model is discussed to study the equation of state with the finite size effect. Finite-size effects are taken into account by using Multiple Reflection Expansion (MRE). It modifies the free energy by expanding it, in volume, surface and curvature terms. To incorporate finite size effects in the calculation of equation of state, model needs to consider the surface part as effective contribution factor. The equation of state produced by the model matches well with the lattice results.     

Mass,momentum and energy conserving (MaMEC) discretizations on general grids for the compressible Euler and shallow water equations

The paper explains a method by which discretizations of the continuity and momentum equations can be designed, such that they can be combined with an equation of state into a discrete energy equation. The resulting ‘MaMEC’ discretizations conserve mass, momentum as well as energy, although no explicit conservation law for the total energy is present. Essential ingredients are (i) discrete convection that leaves the discrete energy invariant, and (ii) discrete consistency between the thermodynamic terms. Of particular relevance is the way in which finite volume fluxes are related to nodal values. The method is an extension of existing methods based on skew-symmetry of discrete operators, because it allows arbitrary equations of state and a larger class of grids than earlier methods.The method is first illustrated with a one-dimensional example on a highly stretched staggered grid, in which the MaMEC method calculates qualitatively correct results and a non-skew-symmetric finite volume method becomes unstable. A further example is a two-dimensional shallow water calculation on a rectilinear grid as well as on an unstructured grid. The conservation of mass, momentum and energy is checked, and losses are found negligible up to machine accuracy.     

An approach to dark energy problem through linear invariants

The time evolution of vacuum energy density is investigated in the coherent states of inflationary universe using a linear invariant approach. The linear invariants we derived are represented in terms of annihilation operators. On account of the fact that the coherent state is an eigenstate of an annihilation operator, the wave function in the coherent state is easily evaluated by solving the eigenvalue equation of the linear invariants. The expectation value of the vacuum energy density is derived using this wave function. Fluctuations of the scalar field and its conjugate momentum are also investigated. Our theory based on the linear invariant shows that the vacuum energy density of the universe in a coherent state is decreased continuously with time due to nonconservative force acting on the coherent oscillations of the scalar field, which is provided by the expansion of the universe. In effect, our analysis reveals that the vacuum energy density decreases in proportion to t_β where β is 3/2 for radiation-dominated era and 2 for matter-dominated era. In the case where the duration term of radiation-dominated era is short enough to be negligible, the estimation of the relic vacuum energy density agrees well with the current observational data.     

Two-step process in proton inelastic scattering

Proton inelastic scattering exciting single-neutron states is calculated in the framework of the three-body model. The transition amplitude is approximately given by a sum of the one-step Born term and the pickup-stripping terms including the continuum p-n system propagation as well as the deuteron propagation in the intermediate state. The continuum contribution is not negligible at low energy and becomes as important as the terms at higher energies.     

Thermodynamic study of fluid in terms of equation of state containing physical parameters

We introduce a simple condition for one mole fluid by considering the thermodynamics of molecules pointing towards the effective potential for the cluster.Efforts are made to estimate new physical parameter f in liquid state using the equation of state containing only two physical parameters such as the hard sphere diameter and binding energy.The temperature dependence of the structural properties and the thermodynamic behavior of the clusters are studied.Computations based on f predict the variation of numbers of particles at the contact point of the molecular cavity(radial distribution function).From the thermodynamic profile of the fluid,the model results are discussed in terms of the cavity due to the closed surface along with suitable energy.The present calculation is based upon the sample thermodynamic data for n-hexanol,such as the ultrasonic wave,density,volume expansion coefficient,and ratio of specific heat in the liquid state,and it is consistent with the thermodynamic relations containing physical parameters such as size and energy.Since the data is restricted to n-hexanol,we avoid giving the physical meaning of f,which is the key parameter studied in the present work.     

Dynamical mean-field theory for quantum chemistry

The dynamical mean-field concept of approximating an unsolvable many-body problem in terms of the solution of an auxiliary quantum impurity problem, introduced to study bulk materials with a continuous energy spectrum, is here extended to molecules, i.e., finite systems with a discrete energy spectrum. The application to small clusters of hydrogen atoms yields ground state energies which are competitive with leading quantum chemical approaches at intermediate and large interatomic distances as well as good approximations to the excitation spectrum.     

Triplet State Studies of Organic Chelating Agents II. Effects of Metal Ions on Triplet State Lifetimes

The triplet state lifetimes of several organic chelating agents are enhanced several-fold upon interaction with certain metal ions. This effect is discussed in terms of the possible changed electronic polarizability of the molecules, and also in terms of altered singlet-triplet energy separations between the chelated and metal free states.     

Some considerations on the defect chemistry of ionic solids

The defect chemistry of the solid state deals with the relative densities of different possible types of defects in a crystal as a function of the ambient atmosphere and temperature, and their distribution in the allowed energy levels, and this paper discusses these aspects in some length. Principles of calculating the actual energy levels are then considered in terms of the Born-Mayer theory.     

等离子体屏蔽效应对Ar~(16+)基态和激发态能级的影响

基于Rayleigh-Ritz变分原理,发展了一套处理弱耦合等离子体环境中多电子原子(离子)非相对论能量及其相对论修正的解析方法.通过考虑电子间交换相互作用以及内外壳层电子的屏蔽效应,计算了Ar~(16+)基态1s~2~1S、单激发态1sns~(1,3)S (n=2—5), 1snp~(1,3)P (n=2—5)和双激发态2snp~1P (n=2—5)非相对论能量及其相对论修正值(包括质量修正、单体和双体达尔文修正以及自旋-自旋接触相互作用项),讨论了等离子体屏蔽效应对能级的影响.结果表明:相对论质量修正和第一类达尔文修正占主导,比其他相对论修正项高出三个数量级.此外,等离子体屏蔽效应具有明显的态选择性,屏蔽效应对外壳层电子的影响大于内壳层电子,随着等离子体屏蔽参数的增加,外壳层电子轨道向外延展,激发态越高,延展程度越大.     

Discussion of the He-He interaction energy in the average energy approximation

Using the Unsöld average energy method a double perturbation theory expression for the interaction energy through second order is obtained which includes intra-atomic correction terms arising from the use of trial wavefunctions to represent the non-interacting molecules. These formal expressions are applied to the ground state He-He interaction and results for the interaction energy are obtained that compare favourably with recent semiempirical and ab initio calculations. The Unsöld calculations are used to investigate approximations that have been introduced into the average energy calculation by other workers, and as a model for discussing the relative importance of second-order charge overlap and exchange effects and the convergence of the multipole treatment of the interaction energy for this typical non-bonded interaction. The results illustrate the importance of knowing as many terms as possible in the R ^-1 expansion of the energy. Finally a portion of this work required the recalculation of the He-He repulsive energy obtained by using the Eckart wavefunction to represent the helium atom. The resultant energy is approximately 25 per cent lower than that previously obtained using this wavefunction for most values of R.     

多体相互作用对高压固氦状态方程的影响

采用量子化学自洽场方法及原子团簇理论对固氦晶格原子势能进行多体展开，定量确定了最近邻原子间距R在0.26—0.175nm之间，短程的两体到五体相互作用对晶体结合能及压缩特性的贡献，并对不同间距下多体展开式的截断位置进行了讨论. 结果表明：当最近邻原子间距R在0.26—0.175 nm之间取值，在具有hcp相结构的晶格中，氦原子势能的多体展开式是一收敛的交错型级数，该级数中两体项、四体项为正值，而三体项、五体项为负值. 当R在0.26—0.23 nm之间取值时, 仅保留级数中两体和三体项就能很好地描述晶格原子势能；当R在0.23—0.20 nm之间取值，多体展式需要展开到四体相互作用项；当R在0.20—0.175 nm之间取值必须再加入五体项贡献. 考虑到五体相互作用后，理论计算已能圆满地解释目前固氦等温压缩数据，其最大压力达 60GPa. 关键词： 固氦 状态方程 多体相互作用     

Chain conformations on the surface of polyethylene single crystals

New conformations for the shortest folds of polyethylene single crystals were determined from the principles: (1) the conformations of polymethylene chains are basically determined by the rotational isomeric approximation, (2) the crystal part is deformed where it is connected with the fold part, and (3) the conformation of the fold must be determined as the minimum of surface energy, not of conformation energy. It was shown that the surface energy, assuming the crystal state as the reference state, was composed of four terms: (i) the deformation energy of the crystal part, (ii) the sublimation energy of the fold part, (iii) the conformation energy of the fold part, and (iv) the interaction energy between folds. The conformations of the shortest fold were basically (GTGGTGGG) for (110)-folds and (G'G'TTGG) for (200)-folds. The setting angles of all the chains in the crystal part are rotated from their normal angle (41°) to 41 + a° at the boundary between the two parts. The fold part is deformed so as to fit in with the deformed boundary of the crystal part. The conformations with minimum surface energy were obtained at a = 30° for both (110)-and (200)-folds. Their surface energies were about 16 kcal/mole of fold (300 erg/cm2). The surface energies, assuming the liquid state as the reference state, were about 7 kcal/mole of fold (130 erg/cm²).     

Surface state energy shifts by molecular adsorption: CO ON Cu(111)

Molecular adsorption induced energy shifts of a surface state is observed for the Cu(111)/CO system. Angle resolved photoelectron energy spectra show that a zone center surface state shifts to higher energy relative to the Cu bulk bands. The effects is discussed in terms of charge transfer, molecular interaction range and absorption site.     

Black holes as collapsed polymers

We propose that a large Schwarzschild black hole (BH) is a bound state of highly excited, long, closed strings at the Hagedorn temperature. According to our proposal, the interior of the BH consists, on average, of a uniform distribution of matter with low curvature and large quantum fluctuations about the average. This proposal represents a dramatic departure from any conventional state of matter and from the longstanding expectation that the interior of a BH should look like empty space except for a very small, dense core (the singularity). Standard effective field theory in terms of the metric and other quantum fields is incapable of describing such a state in a meaningful way. However, in polymer physics, such states can be described by a mean field theory in terms of the polymer concentration. We therefore propose that the interior of the BH be described in terms of an effective free‐energy density which is a function of the string concentration or entropy density; this density being a highly non‐perturbative quantity in terms of the metric and other quantum fields. For a macroscopic BH, our proposed free‐energy density contains only linear and quadratic terms, in analogy with that of the theory of collapsed polymers. We calculate the coefficient of the linear term under the accepted assumption that the dominant interaction of the strings at large distances is the gravitational interaction and the coefficient of the quadratic term by relying on explicit string calculations to determine the rate of interaction in terms of the string coupling. Using the effective free energy, we find that the size of the bound state is determined dynamically by the string attractive interactions and derive scaling relations for the entropy, energy and size of the bound state. We show that these agree with the scaling relations of the BH; in particular, with the area law for the BH entropy. The fact that the entropy is not extensive is a result of having strong correlations in the interior state, and the specific form of the entropy‐area law originates from the inverse scaling of the effective temperature with the bound‐state radius. We also find that the energy density of the bound state is equal to its pressure.     

Dependence of the Three-Nucleon Binding Energy on Some Different Effects

The bound state of three-nucleon system is studied as a three-body problem which is solved following the different approaches of the Faddeev formalism as well as the unitary pole approximation. The three-body problem is reduced to a set of coupled integral equations by using separable approximations. Numerical calculations are carried out for the resulting integral equations and the separable expansion. In the present work, we calculate the ground-state binding energy of the bound three-nucleon system ³H. The main interest of the present work is to investigate the sensitivity of the three-nucleon binding energy to different effects. For this reason, we study the dependence of this energy on different forms of local and separable nucleon-nucleon potentials, the effective range of the nucleon-nucleon interaction, and on the percent of the D state in the deuteron wave function. Also we test the sensitivity of the three-nucleon binding energy to the considered number of terms from the separable expansion.