固体的光散射讲座 第四讲 非线性喇曼散射

非线性喇曼散射是指由于分子的偶极矩或激活介质的宏观极化矢量与光电场强度呈非线性关系,所引起的喇曼散射过程.在自发散射过程的理论描述中,振动着的分子体系的偶极矩可以写成其中q为分子振动的简正坐标,u为分子体系的固有偶极矩,α(q)称为分子体系的极化率,β(q)等则可称为超极化率.显然,上式中第二项所引起的喇曼散射是线性的,第三项以后各项所引起的喇曼散射则属于非线性的,其中由β(q)所引起的喇曼散射则称为超喇曼散射[1,2] 当人射光较弱时,自发的线性及非线性喇曼散射效应都非常弱,而且它们是非相干的散射.当人射的泵浦光较强时,再…     

二氢化钚分子激发态结构的外场效应

采用密度泛函(DFT)方法B3LYP/Gen，在Pu为SDD基组、H为6-311++G^**基组水平上优化得到了分子轴方向不同电偶极场(-0.005—0.005a.u.)作用下，二氢化钚的基态电子状态、几何结构、电偶极矩和分子总能量.在优化构型下用同样的基组采用含时密度泛函(TDDFT)方法(TD-B3LYP)研究了同样外电场条件下对二氢化钚的激发能和振子强度的影响.计算结果表明，分子几何构型与电场大小和方向呈现较强的依赖，电场强度增加基态偶极矩随电场强度线性增加，H-Pu-H的角度线性减小，分子总能量线性减小；激发能随电场强度增加而减小，且对电场方向的依赖呈现近似对称性，满足Grozema关系.电场对振子强度的影响比较复杂，但仍满足跃迁选择定则. 关键词： 二氢化钚 激发态 电偶极场 TD-DFT     

锕系核的电偶极矩

理论和实验上证明了电偶极矩D同角动量I近似满足线性关系,说明了Coriolis力和离心为对D的作用.第一次借权重线性最小二乘法拟合得到31个核实验的基态电偶极矩D₀.比较了宏观-微观方法,平均场理论,分子偶极集团模型和实验的D₀.     

几种硝基苯类炸药在外电场作用下的分子特性

采用密度泛函理论中的B3LYP方法,在6-31G*水平上研究了外电场对一些硝基苯类炸药分子的总能量、偶极矩、分子轨道能级和前线轨道能量差等分子特性的影响;考察了在外电场作用下分子前线轨道能量差与炸药的电火花感度之间的关系.结果表明,在外电场作用下分子总能量降低,偶极矩增大、前线轨道能量差减小;分子前线轨道能量差与炸药的电火花感度之间几乎线性相关,且外电场对这种线性相关性无明显影响.     

理想腔中具有正交偶极矩的级联型三能级原子发射谱

假设原子具有两正交跃迁电偶极矩，运用全量子论研究了与单模电磁场共振相互作用的等距三能级原子的发射谱. 对不依赖于场强耦合和依赖强度耦合两种情况分别进行了发射谱的计算，并比较了原子偶极矩正交和平行条件下发射谱的异同. 结果表明，一般情况下，具有平行偶极矩的原子的发射谱谱线少于具有正交偶极矩的原子的谱线，一些谱线由于干涉而消失. 关键词： 量子光学 发射谱 电偶极矩 级联型三能级原子     

电场调制激光光谱对NO2分子激发态电偶极矩的测定

本文采用Ｓｔａｒｋ调制光谱对ＮＯ２分子５９３ｎｍ附近的Ａ×２Ｂ２←Ｘ＾２Ａ１跃迁进行了测量，通过强度分析得到＾２Ｂ２激发态的电偶极矩常数。对简并态能级则通过线型分析拟合出委态的电偶极矩。     

PbnSn(n=1-19)合金团簇电偶极矩和极化率的研究

利用基于密度泛函理论的有限电场方法对PbnSn(n=1-19)团簇的电偶极矩和极化率进行研究。PbnSn(n=1-19)合金团簇的高对称性抑制其电偶极矩的产生。在团簇原子总数N＜14时，团簇的电偶极矩与能隙表现出相反的变化趋势（同一尺寸下，高能隙与低电偶极矩相对应），然而在14≤N≤19范围内，由于构型生长方式的转变，能隙与电偶极矩展现出相同的演化趋势。研究所得的极化率与实验值在部分尺寸相符合较好，但总体上与实验值还有一定的差别，这可能是实验中包含混合态或激发态的缘故。     

PbnSn(n=1-19)合金团簇电偶极矩和极化率的研究

利用基于密度泛函理论的有限电场方法对PbnSn(n=1-19)团簇的电偶极矩和极化率进行研究。PbnSn(n=1-19)合金团簇的高对称性抑制其电偶极矩的产生。在团簇原子总数N＜14时，团簇的电偶极矩与能隙表现出相反的变化趋势（同一尺寸下，高能隙与低电偶极矩相对应），然而在14≤N≤19范围内，由于构型生长方式的转变，能隙与电偶极矩展现出相同的演化趋势。研究所得的极化率与实验值在部分尺寸相符合较好，但总体上与实验值还有一定的差别，这可能是实验中包含混合态或激发态的缘故。     

几种带电线体系的电偶极矩等效系数

带有正、负电荷的平行带电线是一种常见的带电体系,电偶极矩的效应主要体现在远场空间,所以用电偶极矩表示平行带电线在远场的电势函数是一种重要的电势函数的表示形式.本文给出带有等量异号平行带电线的电偶极矩,并利用平行带电线电偶极矩的表示给出较为特殊的几种组合带电线体系的电偶极矩等效系数,将组合带电线的电偶极矩表示为等效电偶极矩,由等效电偶极矩直接写出空间电势分布函数,方法更为简便.     

氢原子的固有电偶极矩

用经典力学和双波量子力学计算了氢原子的固有电偶极矩。双波量子理论算得的结果在经典极限下与经典力学的结果一致。普通量子力学对氢原子Stark效应中表现出来的电偶极矩难以做出很好的解释，因为一个波函数描述的是系综而不是单个粒子。经典力学和双波量子力学可描述单个粒子的行为，对永久电偶极矩的计算和解释显得自然而合理。     

Simultaneous Determination of Force Constants and Dipole Moment Derivatives of Methane

The expressions of the effective Hamiltonian and dipole moment spectroscopic parameters in the tetrahedral formalism are used simultaneously to fit the force field and dipole moment derivatives of the methane molecule. Data, the so-called “observed parameters,” are the values of the spectroscopic parameters determined from the frequencies and line strengths analyses. The ambiguities of most parameters (in the polyad scheme) are treated consistently with the Hamiltonian reduction chosen in the frequency analyses. As an illustration, the method is applied to the tetrahedralXY₄isotopic species only. The quadratic and cubic force field constants have been determined in addition to the linear and six of the seven quadratic dipole moment derivatives. The observed parameters are reproduced with a standard deviation of 4%. The results are compared with previous works and it is moreover shown that the introduction of the dipole moment data removes some correlations between the force constants.     

Non perturbative approach for a polar and polarizable linear molecule in an inhomogeneous electric field: Application to molecular beam deviation experiments

A non perturbative approach is used to solve the problem of a rigid linear molecule with both a permanent dipole moment and a static dipole polarizability, in a static electric field. Eigenenergies are obtained and compared to perturbative low field and high field approximations. Analytical expressions for the orientation parameters and for the gradient of the energy are given. This non perturbative approach is applied to the simulation of beam deviation experiments in strong electric field. Results of simulations are given for inhomogeneous alkali dimers. For LiNa, the simulations are compared to experimental data. For LiK, deviation profiles have been simulated in order to prepare future experiments on this molecule. Received 21 July 1999 and Received in final form 22 September 1999     

Leptonic dipole moments in the left-right supersymmetric model

The observation of neutrino oscillations imposes a pattern of mixing in both the sneutrino and charged slepton sectors. On the other hand, the apparent 2.6 deviation of the anomalous magnetic moment of the muon from the standard model value favors a scenario beyond the standard model. We show that, in a supersymmetric model with left-right symmetry, which provides an explanation for both phenomena, the relationship between flavor conserving dipole moments, such as the magnetic and the electric dipole moments, and flavor violating dipole moments, such as and , is quite different from that in the MSSM. From general analytic considerations, we derive bounds on the fractional sneutrino mass splittings , and the fractional charged slepton splittings . For , the mixing is allowed to be maximal. We also comment on the magnitudes and correlations between CP-violating angles coming from electric dipole moments. We supplement the analytical considerations by detailed numerical calculations. Received: 6 September 2001 / Revised version: 30 October 2001 / Published online: 7 December 2001     

P and T violating form factors of the deuteron

We calculate the electric-dipole and magnetic-quadrupole form factors of the deuteron that arise as a low-energy manifestation of parity and time-reversal violation in quark-gluon interactions. We consider the QCD vacuum angle and the dimension-six operators that originate from physics beyond the standard model: the quark electric and chromoelectric dipole moments and the gluon chromoelectric dipole moment. Within the framework of two-flavor chiral perturbation theory, we show that in combination with the nucleon electric dipole moment, the deuteron moments would allow an identification of the dominant source(s) of symmetry violation.     

Equilibrium states and dynamics of the dipole moment of square arrays of dipoles

The dipole lattices in the form of 3 × 3–8 × 8 dipole square arrays have been considered. It has been shown that, after turning off the external field orienting dipoles along the edges of the array, two types of equilibrium configurations of dipole moments can exist depending on the size of the system, namely, the state symmetric with respect to the diagonal of the array and the state with the total dipole moment directed along the edges of the array. It has been found that there are differences in these types of configurations with respect to the alternating-field-induced oscillation modes of the total dipole moment of the system. The dependence of the oscillation modes on the direction of linear polarization of the alternating field has been investigated.     

Electro-optics of molecules

The natural vibrations and electro-optics of diatomic molecules are considered in the framework of the perturbation theory. The energy of anharmonic vibrations and the matrix of a dipole moment function are determined with allowance made only for nonzero perturbation contributions. In particular, the case of strong electro-optical anharmonicity of diatomic molecules (i.e., the situation where the dipole moment function significantly deviates from linear behavior) is analyzed in the second order of the perturbation theory. Within the introduced formalism of polynomials of the quantum numbers, the perturbation theory is extended to polyatomic molecules and expressions for the matrix elements of the dipole moment are derived in explicit form with due regard for the vibrational quantum numbers.     

Effect of the neutrino magnetic moment on the properties of the muon

The effect of the neutrino dipole magnetic moment on the properties of the muon is investigated within the standard model of electroweak interactions and a model based on the SU(2) _L × SU(2) _R × U(1) _B-L gauge group (left-right model). In the case of the Dirac neutrino, muon decay through the channel µ^? → e ^?γ is studied with allowance for the neutrino dipole magnetic moment. It is shown that, both in the standard model supplemented with an SU(2) _L right-handed neutrino singlet and in the standard model featuring two doublets of Higgs fields, radiative muon decay is unobservable. In the left-right model, the contributions of diagrams associated with the neutrino dipole magnetic moment become significant only in the case of a mutual compensation of the contributions of diagrams involving the electromagnetic vertices of charged gauge bosons and singly charged Higgs bosons. At specific values of the parameters of the left-right model, one can then obtain an experimental upper limit on the branching fraction of this reaction. The contributions of the neutrino dipole magnetic moment to the muon anomalous magnetic moment are found for the Dirac and the Majorana neutrino. It is established that, both in the standard model and in the left-right model, values of the neutrino anomalous magnetic moment that are required for explaining the (g ? 2)_µ anomaly are in excess of the theoretical predictions for this moment.     

Microwave spectrum of tetracyclo[3.2.0.02,7.04,6]heptan-3-one and the effect of cyclopropyl-carbonyl group interactions on the dipole moment

The microwave spectrum of tetracyclanone has been analyzed, resulting in a dipole moment of 3.65 ± 0.02 D. This rather large dipole moment is explained as another manifestation of interactions between the Walsh orbitals of cyclopropyl groups and π-orbitals on substituent groups. We have developed an empirical model, based on the ideas of Hoffmann, for the effect of such an interaction on the dipole moment, and show that the model gives good quantitative agreement with the dipole moments of many related compounds. The ground state rotational constants, obtained from an iterative least-squares fit to a rigid rotor, are A = 4361.92 ± 0.07, B = 2469.960 ± 0.003, and C = 2028.872 ± 0.003 MHz. The uncertainties are standard deviations determined solely from the goodness of fit to 10 transition frequencies.     

Surface currents on a perfect conductor, induced by a magnetic dipole

An oscillating magnetic dipole located near a perfect conductor induces a current density on the surface of the metal. We have derived an expression for this current density, and studied its field line patterns for various orientations of the dipole moment. When the dipole moment is perpendicular to the surface, the field lines are circles which run clockwise and counterclockwise. For a linear dipole oriented parallel to the surface, the field line pattern is much more complex, and it contains singular points. When the dipole moment rotates in a plane parallel to the surface, the field lines are spirals. A field line spirals inward from infinity to some given point, after which it spirals outward back to infinity. We have also considered the Poynting vector of the electromagnetic field near the surface, and we found that its field lines can have singular points or exhibit a vortex.     

The interaction of transverse domain walls

The interaction between transverse domain walls is calculated analytically using a multipole expansion up to third order. Starting from an analytical expression for the magnetization in the wall, the monopole, dipole, and quadrupole moments are derived and their impact on the interaction is investigated using the surface and volume charges. The surface charges are important for the dipole moment while the volume charges constitute the monopole and quadrupole moments. For domain walls that are situated in different wires it is found that there is a strong deviation from the interaction of two monopoles. This deviation is caused by the interaction of the monopole of the wall in the first wire with the dipole of the wall in the second wire and vice versa. The dipole-dipole and the quadrupole-monopole interactions are found to be also of considerable size and non-negligible. A comparison with micromagnetic simulations shows a good agreement.