C2H4价壳层电离连续区光解离研究

在量子数亏损框架下,利用多重散射自洽方法计算了C2 H4 价壳层电离连续区光吸收谱.通过对势形共振的峰位分析,探讨了势形共振对光解离动力学的影响. The photoabsorption spectra in the valence-shell continuum region of C 2H 4 are calculated by the multi-scattering self-consistent-field method in the framework of the quantum defect theory. The energy positions of potential shape resonance are determined. The influence of the potential shape resonance on photodissociation dynamics is discussed.     

Depletion interactions in binary mixtures of repulsive colloids

Acceptance ratio method, which has been used to calculate the depletion potential in binary hard-sphere mixtures, is extended to the computation of the depletion potential of non-rigid particle systems. The repulsive part of the Lennard-Jones pair potential is used as the direct pair potential between the non-rigid particles. The depletion potential between two big spheres immersed in a suspension of small spheres is determined with the acceptance ratio method through the application of Monte Carlo simulation. In order to check the validity of this method, our results are compared with those obtained by the Asakura-Oosawa approximation, and by Varial expansion approach, and by molecular dynamics simulation. The total effective potential and the depth of its potential well are computed for various softness parameters of the direct pair potential.     

Controlling the collision between two solitons in the condensates by a double-barrier potential

We present an analytical solution of two solitons of Bose-Einstein condensates trapped in a double-barrier potential by using a multiple-scale method.In the linear case,we find that the stable spots of the soliton formation are at the top of the barrier potential and at the region of barrier potential absence.For weak nonlinearity,it is shown that the height of the barrier potential has an important effect on the dark soliton dynamical properties.Especially,in the case of regarding a double-barrier potential as the output source of the solitons,the collision spots between two dark solitons can be controlled by the height of the barrier potential.     

Recursion-transform method and potential formulae of the m × n cobweb and fan networks

In this paper, we made a new breakthrough, which proposes a new recursion–transform(RT) method with potential parameters to evaluate the nodal potential in arbitrary resistor networks. For the first time, we found the exact potential formulae of arbitrary m × n cobweb and fan networks by the RT method, and the potential formulae of infinite and semi-infinite networks are derived. As applications, a series of interesting corollaries of potential formulae are given by using the general formula, the equivalent resistance formula is deduced by using the potential formula, and we find a new trigonometric identity by comparing two equivalence results with different forms.     

Four-parameter analytical local model potential for atoms

Analytical local model potential for modeling the interaction in an atom reduces the computational effort in electronic structure calculations significantly. A new four-parameter analytical local model potential is proposed for atoms Li through Lr, and the values of four parameters are shell-independent and obtained by fitting the results of Xa method. At the same time, the energy eigenvalues, the radial wave functions and the total energies of electrons are obtained by solving the radial Schrdinger equation with a new form of potential function by Numerov’s numerical method. The results show that our new form of potential function is suitable for high, medium and low Z atoms. A comparison among the new potential function and other analytical potential functions shows the greater flexibility and greater accuracy of the present new potential function.     

Transmission time in the reflectionless complex potential

A phase time definition directly obtained from the Schr6dinger equation is used to investigate the time delay of a particle scattered by complex reflectionless potential. The artifacts introduced by truncating in the numerical simulation are clarified. The time delay of the transmitted wave packet is found to be equal to the reflection time of the truncated potential. Both time delays are the same as the traversal time in the free space, but shorter than the time taken by a classical particle to pass the same potential.     

Lattice Model with Traveling Compactons

We introduce a purely anharmonic lattice model with specific double-well on-site potential, which admits traveling compacton-like solitary wave solutions by the inverse method with the help of Mathematica. By properly choosing the shape of the solitary wave solution of the system, we can calculate the parameters of the specific on-site potential. We also found that the localization of the compacton is related to the nonlinear coupling parameter Cn1 and the potential parameter Vo of the on-site potential, and the velocity of the propagation of the compacton is determined by the localization parameter q and the potential parameter Vo. Numerical calculation results demonstrate that the narrow compacton is unstable while the wide compacton is stable when they move along the lattice chain.     

Spontaneous symmetry breaking of a Bose-Fermi mixture in a two-dimensional double-well potential

We study the spontaneous symmetry breaking of a superfluid Bose-Fermi mixture in a two-dimensional double- well potential. The mixture is described by a set of coupled Gross-Pitaevskii equations. The symmetry breaking phenomenon is demonstrated in the two-dimensional double-well potential in the mixture. The results are summarized in the phase diagrams of the mixture particle numbers, which are divided into symmetric and asymmetric regions by the asymmetry ratios. The dynamical pictures of the spontaneous symmetry breaking induced by a gradual transformation of the single-well potential into a double-well one are also illustrated. The properties of the quantum degenerate mixture are explored using the realistic parameters for a 40 K- 87 Rb system.     

Simulation of water potential for the electronic structureof serine

<正>First-principles,all-electron,ab initio calculations have been performed to construct an equivalent water potential for the electronic structure of serine（Ser） in solution.The calculation is composed of three steps.The first step is to search for the configuration of the Ser + nH₂O system with a minimum energy.The second step is to calculate the electronic structure of Ser with the water molecule potential via the self-consistent cluster-embedding method（SCCE）, based on the result obtained in the first step.The last step is to calculate the electronic structure of Ser with the dipole potential after replacing the water molecules with dipoles.The results show that the occupied states of Ser are raised by about 0.017 Ry on average due to the effect of water.The water effect can be successfully simulated by using the dipole potential.The obtained equivalent potential can be applied directly to the electronic structure calculation of protein in solution by using the SCCE method.     

Cross sections for charmonia dissociation in collisions with pions, rhos and kaons

We calculate the unpolarized cross sections for dissociation reactions of charmonia in collisions with π, ρ and K in a potential that is derived from QCD. The reactions are governed by the quark-interchange processes. The mesonic quark-antiquark relative-motion wave functions are determined by the central spin-independent terms of the potential. The numerical wave functions and cross sections are parametrized. The difference of transition amplitudes in the prior form and in the post form is explored by deriving and examining the transition amplitudes of the one-gluon-exchange spin-spin term of the potential in the two forms. We find that the post-prior discrepancy in meson-meson elastic scattering that is governed by quark-interchange processes depends on the difference of quark or antiquark masses and of quark-antiquark spatial distributions of the two mesons.     

能量公设与化学势的广义化形式

以能量公设为基础,分别从热力学及非平衡热力学的层面推广了化学势的定义,并对两个实例展开讨论分析.结果表明:把化学势推广,不仅扩展了经典热力学化学势的定义形式及应用范围,而且表明了外场对化学势的贡献及影响内涵.在应用广义化学势解决实际问题时,既得到了正确结果,又使问题的讨论简单明了、容易把握和理解.     

一种新型双势和周期势模型的构造及其精确解

提出了一种构造并精确求解新型势函数的方法.采用这种方法.讨论了一维二次型函数的通解,将这种二次型函数分段连接构造出一种新型一维双势阱模型和新型一维周期势模型,在此基础上得出了这两种新型势模型的精确解.     

He-N2碰撞体系散射截面的理论研究

本文运用量子化学从头计算MP2方法6-311 G(3df,2p)基组,计算了He-N2相互作用的势能,拟合出He原子与N2分子相互作用的各向异性势函数,其势函数参数:势能球平均势阱位置、势阱深度、势能零点位置与通过散射实验数据分析的ESMSV(Exponential-Spline-Morse-Spline-Van der waals)势比较吻合.然后,用公认精确度高的密耦方法计算了He原子与N2分子碰撞体系的总微分截面、弹性微分截面、转动激发的非弹性微分截面和积分截面,计算结果与实验数据符合得较好.     

Conservation laws and hierarchies of potential symmetries for certain diffusion equations

We show that the so-called hidden potential symmetries considered in a recent paper [M.L. Gandarias, New potential symmetries for some evolution equations, Physica A 387 (2008) 2234-2242] are ordinary potential symmetries that can be obtained using the method introduced by Bluman and collaborators [G.W. Bluman, S. Kumei, Symmetries and Differential Equations, Springer, New York, 1989; G.W. Bluman, G.J. Reid, S. Kumei, New classes of symmetries for partial differential equations, J. Math. Phys. 29 (1988) 806-811]. In fact, these are simplest potential symmetries associated with potential systems which are constructed with single conservation laws having no constant characteristics. Furthermore we classify the conservation laws for classes of porous medium equations, and then using the corresponding conserved (potential) systems we search for potential symmetries. This is the approach one needs to adopt in order to determine the complete list of potential symmetries. The provenance of potential symmetries is explained for the porous medium equations by using potential equivalence transformations. Point and potential equivalence transformations are also applied to deriving new results on potential symmetries and corresponding invariant solutions from known ones. In particular, in this way the potential systems, potential conservation laws and potential symmetries of linearizable equations from the classes of differential equations under consideration are exhaustively described. Infinite series of infinite-dimensional algebras of potential symmetries are constructed for such equations.     

Connection between the 2-body energy of the Kaxiras-Pandey and the Biswas-Hamann potentials

Relationship among interatomic potential functions can be useful in shedding insight on the extent of similarity, and in obtaining a potential function from parameters of another potential function. The 2-body portion of the Biswas-Hamann (BH) and the Kaxiras-Pandey (KP) potential functions are related by equating both functions, as well as their corresponding derivatives up to the third order at the equilibrium bond length. Validity of the parametric relationship is verified by plotting the loose form of the 2-body BH potential in terms of KP parameters and comparing it with the KP potential function. The parametric relationships developed herein are then compared with those that concern other potential functions, with particular emphasis on the scaling factors.     

Further Support of the Reliability of the Limit on Photon Mass Given by the Rotating Torsion Balance Experiment

We consider there is a vacancy in the plasma in the solar system, and calculate the vector potential produced by the magnetic field frozen in the plasma. The result shows that, in the vacancy, the vector potential produced by the magnetic field frozen in the plasma is much less than the large scale cosmic vector potential. This means if our earth is in such a vacancy, the total vector potential on the surface of the earth is dominated by the cosmic magnetic vector potential, which gives a further support of the reliability of the limit on photon mass given by rotating torsion balance experiment [Phys. Rev. Lett. 90 (2003) 081801].     

α-B晶体的Lennard-Jones对势和对势型多体势构建

精确原子间相互作用势函数的建立是分子动力学模拟的核心. 针对α-B晶体(R3m群), 分别构建Lennard-Jones (L-J)型对势和对势型多体势, 这两类势函数的构建仅需考虑晶体的原子平均结合能和几何构型参数. 前者取最近邻原子间距的势函数为最小值; 后者采用负指数(L-J型)函数和分段插值多项式形式来分别构造势函数, 在近邻处为势能极小值, 相邻极小值位置的中点引入势垒. 针对完整的α-B 晶体和偏离完整α-B晶体结构, 首先利用第一性原理计算结果来确定势函数的参数, 然后借助分子动力学的能量最小化方法优化结构, 并对这两类势函数以及Tersoff 势函数进行比较. 结果表明: L-J对势和Tersoff势的结果与α-B晶体构型有较大偏离; 而对势型多体势, 无论初始晶体构型完整与否, 其结果与完整α-B晶体构型比较一致.     

激光场中极化势对电子-氦原子散射影响

构建含有极化势的静电屏蔽势和单纯的静电屏蔽势这两种原子势模型,应用第二玻恩近似（SBA）理论,分别对激光场中电子-氦原子散射截面进行了理论计算。对比实验结果发现含有极化势的静电屏蔽势给出的结果与实验符合较好。表明极化势在激光辅助电子-原子散射中起着重要作用。