外电场作用下FO分子的特性研究

采用密度泛函的B3P86方法,以6-311+G(3df)为基函数优化得到不同外电场下FO基态分子的稳定几何结构、键长、总能量、HOMO能级、LUMO能级、费米能级、能隙、红外光谱和谐振频率.结果表明,分子结构与外电场有着强烈的依赖关系,且对电场方向的依赖呈现出不对称性;随着正向电场的增大,HOMO能级、LUMO能级和费米能级是减小的,能隙是先增大后减小;红外光谱和谐振频率是增大的,而频率间隔是不断减小的.     

外加磁场微波等离子推力器内流场数值模拟

为了提高微波等离子推力器性能，改善等离子体对电磁波能量的吸收状况，提高核心区温度，提出外加磁场的方案，并对热等离子体进行了数值模拟.假设局域热平衡条件，采用Navier-Stokes，Maxwell和Saha方程，利用压力修正的半隐格式和时域有限差分求解方法，建立了径向磁镜场下推力器内等离子体流场的数值计算模型.数值模拟结果表明：外加磁场后的磁感应强度小于0.5 T时，推力器内热等离子体核心区最高温度随磁感应强度的增加而迅速提高.外加磁场后的磁感应强度大于0.5 T时，核心区最高温度随磁感应强度的增加而缓慢提高.磁感应强度为0.5 T时，热等离子体核心区最高温度与不加磁场相比提高了24%.外加磁场对等离子体流场速度分布影响不大. 关键词： 等离子体模拟 等离子体相互作用 等离子体流动     

Theory of the free full-circle arc

A theoretical investigation of the full-circle arc located between two planes is presented. The circular arc shape is due to an applied magnetic field. The basic equations for conservations of mass, momentum, energy, and charge, as well as Maxwell's equations and the equation of state lead to a coupled set of partial differential equations. By means of Green's formula, this set is transformed into a set of integral equations. Using the analytically known Green's function, the system may be solved by an iteration procedure. For a simplified arc model, the quantities of interest are computed: The temperature distribution, the mass flow field, and the external magnetic field necessary to maintain this arc configuration.     

二溴甲烷分子在外电场下物理性质及逐步解离特性研究

二溴甲烷在太阳光辐射下分解成破坏臭氧的溴自由基,严重危害自然环境和人类健康,研究对二溴甲烷的降解很有必要.利用密度泛函理论在B3LYP/6-311G(d, p)基组水平上研究了不同外电场(0～0.025a.u.)作用下二溴甲烷分子的物理性质,包括总能量、键长、电偶极矩、能级、能隙、红外光谱等.采用含时密度泛函理论在同样基组水平下研究了外电场对分子激发态的影响.此外,外电场下扫描两个C-Br键的势能曲线,发现外电场强度分别为0.025a.u.和0.04a.u.时两个C-Br键依次断裂分子发生逐步解离,该结果为保护环境即对二溴甲烷进行电场降解提供重要的参考依据.     

Effect of external noise on the dynamical localization of two coupling electrons in quantum dot array

The effect of external noise, which is characterized by an Ornstein--Uhlenbeck process, on the dynamical localization of two coupling electrons in a quantum dot array under the action of an ac electric field is studied. A numerical solution of the stochastic equations is obtained by averaging over stochastic trajectories. The results show that the external noise may destroy the dynamical localization, but the anti-noise capacity of the system is stronger when the two electrons are localized at the ends of the quantum dot array.     

外场作用下蒽分子的激发特性研究

蒽(anthracene)具有良好的热稳定性以及较高的荧光量子产率的优点, 是最早用于研究有机发光器件(organic light-emitting device, OLED)的材料之一. 在本文中, 主要利用量子化学方法研究了不同外电场对蒽分子激发特性的影响规律. 首先采用密度泛函理论(density functional theory, DFT)在6-311G(d, p)基组水平上对蒽分子基态结构进行优化, 基于稳定基态结构, 利用含时密度泛函(time-dependent density functional theory, TDDFT)以及同一基组水平, 计算出蒽分子的前十个激发态的激发能、跃迁偶极矩、振子强度和紫外吸收光谱等数据. 然后以密度泛函B3P86方法优化出的不同外电场下蒽分子基态结构为基础, 使用TDDFT方法研究了不同外电场对蒽分子前线轨道能级和激发特性的影响规律. 结果显示, 无场时蒽分子在紫外区域234.50 nm处有一个较强的吸收峰, 对应基态电子跃迁至第5激发态吸收光子波长; 在外电场作用下, 蒽分子电子由基态跃迁到激发态的各项光谱参数均有显著变化, 加场后蒽分子的吸收光谱发生了红移, 由紫外波段移向了紫外–可见光波段, 与实验值相符合. 分子前线轨道的计算结果也表明蒽分子的最高占据轨道(highest occupied molecular orbital, HOMO)和最低未占据轨道(lowest unoccupied molecular orbital, LUMO)能量差值在不同电场下存在差异. 关键词： 蒽 外电场 激发特性     

A rate equation method for the sequential double ionisation, including autoionising state excitation, of a noble gas

A set of rate equations have been tested against a more robust set of Time-Dependent Density Matrix (TDDM) equations [D. P. W. Middleton, L. A. A. Nikolopoulos, J. Mod. Opti. 59, 1650 (2012)] by using them to determine the populations of ion species and autoionising states (AIS) in noble gas atoms when interacting with a strong external field. Two field shapes were tested here — sinusoidal and square — and a variety of pulse characteristics were examined, i.e. intensity, duration and photon energy, for the neon atomic system. It was found that the rate equations were sufficiently accurate only when the external field is way off-resonant with the AIS. Moreover, analytical solutions of the rate equations in the square pulse case agree with the numerical solutions for a time-dependent pulse containing many cycles. An attempt to model a stochastic field was also made and it was found that the use of such a field diminished and broadened the ion yield ratio due to the presence of an added bandwidth.     

外电场作用下MgO分子的特性研究

采用密度泛函理论的B3LYP方法在6-311+G（2DF）水平上研究了电场强度为-003—003 a.u.的外电场对MgO基态分子的几何结构、HOMO能级、LUMO能级、能隙、费米能级、谐振频率和红外光谱强度的影响规律.结果表明,在所加的电场范围内,随着正向电场的增大核间距先减小后增大,在F=002 a.u.时,R_e取得最小为017397 nm;分子总能量不断升高,但增大的幅度呈减小的趋势; E_H先增大后减小,在 关键词： MgO 外电场 能隙 红外     

Bifurcation and Stability Analysis of the Equilibrium States in Thermodynamic Systems in a Small Vicinity of the Equilibrium Values of Parameters

The dynamic behavior of thermodynamic system, described by one order parameter and one control parameter, in a small neighborhood of ordinary and bifurcation equilibrium values of the system parameters is studied. Using the general methods of investigating the branching (bifurcations) of solutions for nonlinear equations, we performed an exhaustive analysis of the order parameter dependences on the control parameter in a small vicinity of the equilibrium values of parameters, including the stability analysis of the equilibrium states, and the asymptotic behavior of the order parameter dependences on the control parameter (bifurcation diagrams). The peculiarities of the transition to an unstable state of the system are discussed, and the estimates of the transition time to the unstable state in the neighborhood of ordinary and bifurcation equilibrium values of parameters are given. The influence of an external field on the dynamic behavior of thermodynamic system is analyzed, and the peculiarities of the system dynamic behavior are discussed near the ordinary and bifurcation equilibrium values of parameters in the presence of external field. The dynamic process of magnetization of a ferromagnet is discussed by using the general methods of bifurcation and stability analysis presented in the paper.     

The extended Hubbard model in the ionic limit

In this paper, we study the Hubbard model with intersite Coulomb interaction in the ionic limit (i.e. no kinetic energy). It is shown that this model is isomorphic to the spin-1 Ising model in presence of a crystal field and an external magnetic field. We show that for such models it is possible to find, for any dimension, a finite complete set of eigenoperators and eigenvalues of the Hamiltonian. Then, the hierarchy of the equations of motion closes and analytical expressions for the relevant Green's functions and correlation functions can be obtained. These expressions are formal because these functions depend on a finite set of unknown parameters, and only a set of exact relations among the correlation functions can be derived. In the one-dimensional case we show that by means of algebraic constraints it is possible to obtain extra equations which close the set and allow us to obtain a complete exact solution of the model. The behavior of the relevant physical properties for the 1D system is reported.     

外电场作用下三元环状水分子团簇的特性研究

采用了HartreeFork自洽场方法在321G水平上研究了0～0.01a.u.的外电场对三元环状水分子团(H2O)3基态能量和电偶极距的影响规律,分析了由外电场产生的HellmanFeynman(HF)力(内力和外力)和在这个力的平衡作用下的团簇的稳定结构,结果表明,外电场的大小对三元环状水分子团簇(H2O)3这些性质有明显的影响.通过高斯计算可以得出,在所加的电场范围内,随着外电场的增大总能量下降,电偶极距增大,结构相对更稳定;外电场引起团簇中各个原子的电荷密度改变,导致了各个原子所受的静电力随之变化.     

A new parallel algorithm for simulation of spin glasses on scales of space-time periods of external fields with consideration of relaxation effects

We have investigated the statistical properties of an ensemble of disordered 1D spatial spin chains (SSCs) of finite length, placed in an external field, with consideration of relaxation effects. The short-range interaction complex-classical Hamiltonian was first used for solving this problem. A system of recurrent equations is obtained on the nodes of the spin-chain lattice. An efficient mathematical algorithm is developed on the basis of these equations with consideration of advanced Sylvester conditions which allows one to step by step construct a huge number of stable spin chains in parallel. The distribution functions of different parameters of spin glass system are constructed from first principles by analyzing the calculation results of the 1D SSCs ensemble. It is shown that the behaviors of different distributions parameters are quite different even at weak external fields. The ensemble energy and constants of spin-spin interactions are being changed smoothly depending on the external field in the limit of statistical equilibrium, while some of them such as the mean value of polarizations of the ensemble and parameters of its orderings are frustrated. We have also studied some critical properties of the ensemble such as catastrophes in the Clausius-Mossotti equation depending on the value of the external field. We have shown that the generalized complex-classical approach excludes these catastrophes, which allows one to organize continuous parallel computing on the whole region of values of the external field including critical points. A new representation of the partition function is suggested based on these investigations. Being opposite to the usual definition, it is a complex function and its derivatives are everywhere defined, including at critical points.     

On the possibility of inversion-free amplification of light by dichroic molecules in an external orienting field

The possibility of inversion-free amplification of light by dichroic molecules that can be oriented selectively over states by application of an external field is analyzed. The effect of the relation between the life-time of the excited state and the time of stabilization of orientation equilibrium on the amplification factor is considered on the basis of the coupled system of Boltzmann equations for the ground and excited states, which are characterized by different energies of interaction with the orienting field.     

外电场作用下ZnO分子的结构特性研究

本文以6-311++g(d,p)为基组, 采用密度泛函理论的B3P86方法优化得到了ZnO分子的基态稳定构型, 并计算了不同外电场(-0.05–0.05a.u.)下ZnO基态分子的稳定电子结构, 研究外电场对ZnO基态分子键长、总能量、电荷分布、能级分布、能隙及红外光谱的影响. 结果表明: 外加电场的大小和方向对分子结构和电子特性均有明显影响. 随着正向外加电场的增加, ZnO基态分子的平衡键长先减小后增加, 而分子总能量、振动频率和红外光谱的强度均先增加后减小. 分子的最高占据轨道能量E_H、最低未占据轨道能量E_L和能隙E_g始终处于减小趋势, 因而占据轨道的电子更容易被激发至空轨道. 这一结果可为ZnO分子的电致发光机理研究提供一定的理论参考. 关键词： ZnO 外电场 结构参数 激发     

Microscopic derivation of hydrodynamic balance equations in the presence of an electromagnetic field

Using field-theoretic methods we derive balance equations for a charged fluid in an external electromagnetic field the effects of which are included by minimal coupling. An infinite hierarchy of balance equations for tensor operators is derived. A macroscopic velocity field is introduced by a unitary transformation on the field operators. Suitable statistical averages in the local equilibrium approximation yield macroscopic balance equations. The significance of new terms is discussed.     

SnSe分子外场下的基态性质和激发态性质

对Sn原子使用SDB-cc-pVTZ基组, Se原子采用6-311++G^**基组, 利用密度泛函中的B3LYP方法研究了电场强度为-0.04–0.04 a.u.的外电场对SnSe基态分子的几何结构、 电荷布居分布、 HOMO能级、 LUMO能级、 能隙、 费米能级、 谐振频率和红外光谱强度的影响. 继而使用含时密度泛函(TD-B3LYP) 方法研究了SnSe分子在外场下的激发特性. 结果表明, 外电场的大小和方向对SnSe分子基态的这些性质有明显影响. 在所加的电场范围内(-0.04 a.u.–0.04 a.u.), 随着正向电场的增大, 核间距先减小后增大, 在F=0.03 a .u.时取得最小值0.2317 nm; 分子电偶极矩μ近似线性地增大; E_L, E_H、 费米能级E_F和能隙E_g均减小. 随着正向电场逐渐增大, 分子总能量和谐振频率均先增大后减小; 红外谱强度则先减小后增大, 在F=0.03 a.u.时, 取得最小值 0.1138 km·mol^-1. 由基态到第1–10个单重激发态的波长均随着正向电场的增大而增大. 激发能均随着正向电场的增大而减小. 电场的引入可改变SnSe分子激发态出现的顺序并使得一些禁止的跃迁变得可能. 关键词： SnSe 外电场 能隙 激发特性     

Initial-value problem for plasma oscillations in a uniform magnetic field

The solution is given of the initial-value problem for the nonrelativistic linearised Vlasov-Maxwell equations describing longitudinal and transverse plasma oscillations in an external uniform magnetic field. The problem is solved for all directions of propagation except normal to the external magnetic field, and the equilibrium distribution is not assumed isotropic. The method of solution is an extension of Van Kampen's eigenfunction expansion technique, already developed considerably by Zelazny and McCure, in which the problem is reduced to the solution of a system of singular integral equations.     

The Ginzburg–Landau theory and the surface energy of a colour superconductor

We apply the Ginzburg–Landau theory to the colour superconducting phase of a lump of dense quark matter. We calculate the surface energy of a domain wall separating the normal phase from the super phase with the bulk equilibrium maintained by a critical external magnetic field. Because of the symmetry of the problem, we are able to simplify the Ginzburg–Landau equations and express them in terms of two components of the di-quark condensate and one component of the gauge potential. The equations also contain two dimensionless parameters: the Ginzburg–Landau parameter κ and ρ. The main result of this paper is a set of inequalities obeyed by the critical value of the Ginzburg–Landau parameter—the value of κ for which the surface energy changes sign—and its derivative with respect to ρ. In addition we prove a number of inequalities of the functional dependence of the surface energy on the parameters of the problem and obtain a numerical solution of the Ginzburg–Landau equations. Finally a criterion for the types of colour superconductivity (type I or type II) is established in the weak coupling approximation.     

Renormalized Kinetic Theory of Classical Fluids in and out of Equilibrium

We present a theory for the construction of renormalized kinetic equations to describe the dynamics of classical systems of particles in or out of equilibrium. A closed, self-consistent set of evolution equations is derived for the single-particle phase-space distribution function f, the correlation function C=〈δfδf〉, the retarded and advanced density response functions χ ^R,A =δf/δφ to an external potential φ, and the associated memory functions Σ ^R,A,C . The basis of the theory is an effective action functional Ω of external potentials φ that contains all information about the dynamical properties of the system. In particular, its functional derivatives generate successively the single-particle phase-space density f and all the correlation and density response functions, which are coupled through an infinite hierarchy of evolution equations. Traditional renormalization techniques (involving Legendre transform and vertex functions) are then used to perform the closure of the hierarchy through memory functions. The latter satisfy functional equations that can be used to devise systematic approximations that automatically imply the conservation laws of mass, momentum and energy. The present formulation can be equally regarded as (i) a generalization to dynamical problems of the density functional theory of fluids in equilibrium and (ii) as the classical mechanical counterpart of the theory of non-equilibrium Green’s functions in quantum field theory. It unifies and encompasses previous results for classical Hamiltonian systems with any initial conditions. For equilibrium states, the theory reduces to the equilibrium memory function approach used in the kinetic theory of fluids in thermal equilibrium. For non-equilibrium fluids, popular closures of the BBGKY hierarchy (e.g. Landau, Boltzmann, Lenard-Balescu-Guernsey) are simply recovered and we discuss the correspondence with the seminal approaches of Martin-Siggia-Rose and of Rose and we discuss the correspondence with the seminal approaches of Martin-Siggia-Rose and of Rose.