外电场作用下CF_3I分子结构特性及性质

CF_3I由于其良好的绝缘性能和较低的液化温度而作为SF_6替代性气体被广泛研究.本文采用量子化学从头计算法在3-21g基组下优化了CF_3I基态分子结构,得到了基态CF_3I分子的键长、分子前线轨道、Mulliken电荷布居数、红外光谱等.并且在此基础上采用杂化CIS/3-21g方法计算了分子的激发态,得到了分子的激发能、波长和振子强度.结果显示基态CF_3I分子在外电场作用下分子结构发生形变,分子能隙减小,分子活性变强;分子前9个激发态变化明显,随着外电场强度增加,第1、2、9激发能先增大后减小,第3、4、5、6、7与8激发能逐渐减小;第1、2、9激发波长先减小后增大,3、4、5、6、7与8激发波长逐渐增大;在0～0.009 a.u.外电场作用下,第1、2、4、5、6激发态振子强度为零,属于禁阻跃迁,第3、9激发态振子强度随着电场强度的增加而减小,第7、8激发态振子强度随着外电场强度的增加而增加.     

外场作用下邻苯二甲酸二丁酯的分子结构和光谱研究

邻苯二甲酸二丁酯(dibutyl phthalate, DBP)是增塑剂的主要成分之一.为研究外电场对环境毒物增塑剂类化合物的分子结构和光谱产生的影响, 本文采用密度泛函(density functional theory, DFT) B3LYP方法在6-311++G(d, p)基组水平上优化了不同静电场(0–0.020 a.u.)作用下DBP分子的基态几何结构, 在此基础上利用同样的方法计算了DBP分子的电偶极矩、分子总能量和红外(infrared, IR)光谱, 最后利用含时密度泛函(time-dependent density functional theory, TDDFT)在同一基组下研究了不同外电场对DBP分子紫外-可见(UV-Vis)吸收光谱产生的影响, 并与实验测得的光谱图进行了比较.结果表明, 在外电场的作用下, 分子结构变化剧烈, 电偶极矩增大, 分子总能量减小, 红外光谱吸收峰出现红移或蓝移, 分子的摩尔吸收系数重新分配, 振动斯塔克效应(vibrational stark effect, VSE)明显; 随着外电场的增强, 分子UV-Vis光谱的吸收峰红移显著, 振子强度剧烈下降.     

Classical and quantum oscillators of quartic anharmonicities: second-order solution

An analytical solution up to the second order in the coupling constant λ is obtained for a classical quartic anharmonic oscillator by using Taylor series method. Our solution yields, as a special instance, the corresponding results obtained by using Laplace transform. With the help of correspondence principle, the classical solution is used to obtain the solution corresponding to a quantum quartic anharmonic oscillator. In the weak coupling regime (i.e., anharmonic constant λ⪡1), the so-called secular terms in classical and quantum solutions are tucked in (summed up) to avoid the nonconvergence. Both the classical and quantum solutions are used to obtain the frequency shifts of the quartic oscillators. It is found that these frequency shifts coincide exactly with those of the earlier results obtained by other methods. From the quantum field theoretic point of view, our solution exhibits the so-called Lamb shift. As an application of the solution for the quantum oscillator, we examine the possibility of getting squeezed states out of the input coherent light interacting with a nonlinear medium of inversion symmetry.     

Dynamical aspects of two-molecule collision process in a diatomic gasdynamic laser

A dynamical analysis on the basic collision process between two molecules is presented within the context of diatomic gasdynamic lasers. In particular, the kinetic energy of the colliding molecules resulting from the process above is considered for quite highly excited bound states from a quasi-classical point of view. In this analysis, the magnitude of molecule velocity is calculated and discussed in terms of the anharmonicity of a given molecule as a quantum anharmonic oscillator.     

Energy features of an adiabatically loaded anharmonic oscillator

An excited anharmonic oscillator is considered under conditions of adiabatic (i.e., slow, as compared to the oscillation period) loading with an external force tending to a constant value at long times. The energy characteristics of the adiabatically loaded anharmonic oscillator, such as the instantaneous energy of the oscillator, the maximum kinetic (oscillation) energy, and the kinetic and potential energies averaged over the period, are analytically calculated as a function of the steady-state force. The analytical results are confirmed by the data of numerical calculations. It is established that the external force gives rise to a redistribution of the average kinetic and potential components of the initial energy of the anharmonic oscillator and that the transferred energy portions at a small external force considerably exceed the average work done by the external force.     

Parametric frequency transformation in a superconducting waveguide line with an integrated Josephson oscillator

The parametric frequency division in a coplanar waveguide line with an integrated single-contact rf SQUID (Josephson oscillator) is discussed. It is assumed that the oscillator is excited by pump pulses whose carrier frequency can be a multiple of the plasma frequency of the oscillator. It is shown that the Josephson oscillator excited at the pump frequency can induce frequency division by emitting subharmonics that are multiples of the fundamental frequency (fractional resonances). Parameters for which parametric frequency transformation occurs are determined. The possible generalization of this effect to the quantum case in which correlated microwave photons (entangled photon states) can be generated is discussed.     

Quantum nonlinear resonance in a strong electromagnetic field

The motion of a one-dimensional quantum weakly anharmonic system under the influence of harmonic external field is treated in the range where the transition frequency between the neighboring levels is close to the frequency of the harmonic field (quantum nonlinear resonance). The case of the strong external field, in which the Rabi frequency for the transitions is large in comparison with the field frequency, is studied. The expression for compact wavepackets of quasienergy states that change their content and width periodically (and, possibly, strongly), is obtained.     

用算符分解方法计算非同调谐振子几何相位及其推广

将几何相位理论应用于非同调谐振子(isotonic oscillator缩写为IO)这类量子系统,运用算符分解方法计算了系统在二态体系的Aharonov-Anandan相位,推广至三态及多态体系,并讨论了AA相位更普遍的计算公式和变化规律.     

硼球烯B_(40)在外电场下的基态性质和光谱特性

以6-31G*为基组,采用密度泛函PBE0方法研究了不同外电场(0—0.060 a.u.)对硼球烯B_(40)的基态几何结构、电荷分布、能量、电偶极矩、能隙、红外及拉曼光谱特性的影响;继而采用含时的TD-PBE0方法研究了硼球烯B_(40)在外电场下的电子光谱.研究结果表明:外电场的加入导致分子对称性降低,当电场从0 a.u.变化到0.060 a.u.时,偶极矩逐渐增加,体系总能量和能隙一直减小;外电场的加入将改变红外和拉曼光谱特征,如谐振频率的移动以及红外和拉曼峰的增强或减弱;外电场对硼球烯B_(40)的电子光谱影响较大,当电场从0 a.u.变化到0.060 a.u.时,电子光谱发生红移,同时对振子强度有很大影响,原来振子强度最强的激发态变弱或成为禁阻跃迁,而原来振子强度很弱或禁阻的激发态变得最强.可以通过改变外电场来改变B_(40)的基态性质,以及控制B_(40)的光谱特性.     

Thermal 1/ω fluctuations of a quantum oscillator under a parametric effect of a random field

It is shown that the effect of a time-correlated Gaussian random field of sufficiently high intensity on the elasticity coefficient of a quantum oscillator manifests itself in the generation of thermal fluctuations with a 1/ω spectrum in the oscillator. It is also shown that, in any physical system described by the equation of an anharmonic oscillator, fluctuations with a 1/ω spectrum arise at an above-critical temperature.     

Magnetic field effect on state energies and transition frequency of a strong-coupling polaron in an anisotropic quantum dot

By employing a variational method of the Pekar-type, which has different variational parameters in the x–y plane and the z-direction, we study the ground and the first excited state energies and transition frequency between the ground and the first excited states of a strong-coupling polaron in an anisotropic quantum dot (AQD) under an applied magnetic field along the z-direction. The effects of the magnetic field and the electron–phonon coupling strength are taken into account. It is found that the ground and the first excited state energies and the transition frequency are increasing functions of the external applied magnetic field. The ground state and the first excited state energies are decreasing functions, whereas transition frequency is an increasing function of the electron–phonon coupling strength. We find two ways of tuning the state energies and the transition frequency: by adjusting (1) the magnetic field and (2) the electron–phonon coupling strength.     

Suppression of decoherence in a wave packet via nonlinear resonance

We propose a simple approach for suppressing decoherence of a wave packet excited in an anharmonic oscillator. We show that when a resonant external field forces the oscillator to follow the driving force, motion around the resonant trajectory inside a stable resonant island can be made almost completely immune to the environment. As an example, we study suppression of decoherence due to coupling to thermally populated rotations in vibrational wave packets in a Na2 molecule.     

Study of Certain Aspects of Anharmonic,Time-Dependent and Damped Harmonic Oscillator Systems

The present review is devoted to the study of certain aspects of anharmonic, time-dependent and damped oscillator(s) system using different theoretical techniques. A theoretical understanding of these systems is important for application in many problems in physics, mechanics and other fields. We discuss in detail the difficulties in the theoretical analysis of the problem. In particular we discuss here the regular, well-behaved perturbative solution, the large quantum number behaviour of anharmonic oscillator(s) using the technique of coherent states, exact solution of quantum anharmonic oscillators, the electromagnetic radiation emitted by a charged particle executing damped anharmonic oscillator motion using Krylov-Bogoliubov approximation method, use of invariants to obtain solution and coherent states of time-dependent oscillator(s), the derivation of perturbative frequencies of a damped coupled anharmonic oscillators system using suitable canonical transformation in the framework of Hamilton-Jacobi formalism and the quantisation and construction of coherent states of a damped oscillator using time-dependent operators.     

The role of the polarization of a nonresonance external harmonic field in the dynamics of a nonautonomous spin oscillator

The results of an analysis of the action of a nonresonance external harmonic electromagnetic field on a quantum oscillator whose active medium is a two-level spin system, i.e. spin oscillator are briefly presented. The role of external field polarization in the dynamics of a nonautonomous spin oscillator is demonstrated. For the circular polarization of a nonresonance external field the shift of oscillation frequency of the spin oscillator is observed. For the linear polarization of a nonresonance external field the specific feature of spin oscillator synchronization at the third overtone of external field frequency is observed, along with an oscillation frequency shift.     

Quantum and classical chirps in an anharmonic oscillator

We measure the state dynamics of a tunable anharmonic quantum system, the Josephson phase circuit, under the excitation of a frequency-chirped drive. At small anharmonicity, the state evolves like a wave packet-a characteristic response in classical oscillators; in this regime, we report exponentially enhanced lifetimes of highly excited states, held by the drive. At large anharmonicity, we observe sharp steps, corresponding to the excitation of discrete energy levels. The continuous transition between the two regimes is mapped by measuring the threshold of these two effects.     

磁化等离子体环境对氢原子能级结构的影响

本文通过非微扰求解薛定谔方程, 研究了强磁场磁化的等离子体环境中的原子能级结构和辐射动力学过程. 在较宽的磁场强度范围和等离子体屏蔽参数范围内, 给出了氢原子基态以及低激发态的能级、辐射跃迁能量和振子强度等重要的原子参数, 定量地描述了强磁场和等离子体屏蔽共同作用的综合效应. 相关的结果有助于增进对极端环境下原子光谱结构的认识, 在等离子体光谱诊断和天文光谱观测方面有一定的借鉴意义. 关键词： 强磁场 CWDVR谱方法 能级结构 振子强度     

Exact solutions for a mode of the electromagnetic field in a resonator with time-dependent characteristics of the internal medium

The problem of quantization of the electromagnetic field inside a resonator filled with a dielectric medium with time-dependent characteristics in the presence of the external alternating current is studied. The exact propagator and the coherent and Fock's states are obtained for a quantum oscillator with time-dependent frequency linearly coupled via momentum with external current. Delta-pulse excitation of the medium is considered as an example.     

几类宏观量子态的内部结构及其压缩特性

谐振子,变形振子,非简谐振子以及变形非简谐振子湮没算符高次幂的正交归一本征态都具有奇偶结构形式.正是由于这种结构特点决定了它们振幅的高次幂压缩性质.     

Mn22+离子1s22s-1s2np的偶极跃迁能和振子强度

用全实加关联方法计算了类锂Mn22 离子1s22s-1s2np(2≤n≤9)的偶极跃迁能和振子强度.1s2np(2≤n≤9)态的精细结构通过计算自旋-轨道与自旋-其他轨道相互作用算符的期待值确定.依据单通道量子亏损理论,确定了Rydberg系列1s2np的量子数亏损.从而可以用这些作为能量的缓变函数的量子亏损,实现对任意高激发态(n≥10)的能量的可靠预言.将这些分立态振子强度与单通道量子亏损理论相结合,得到在电离阈附近束缚态-束缚态跃迁振子强度以及束缚态-连续态跃迁的振子强度密度,从而将Mn22 离子的这一重要光谱特性的理论预言外推到整个能域.     

Ergodicity in computer simulation of quantum dissipative processes

The ergodicity principle in quantum theory is employed for elaboration of a new quantum trajectory technique which is used for numerical simulation of quantum dissipative systems. With this purpose the density matrix of a quantum system is represented as a sum over an ensemble of quantum states in time intervals. The method is employed for computations of a quantum anharmonic oscillator.