Calculation of magnetic multipole moment integrals using translation formulas for Slater-type orbitals

Using translation formulas for Slater type orbitals (STO’s) the infinite series through the overlap integrals are derived for the magnetic multipole moment integrals. By the use of the derived expressions the magnetic multipole moment integrals, therefore, the magnetic properties of molecules can be evaluated most efficiently and accurately. The convergence of the series is tested by calculating concrete cases. An accuracy of 10⁻⁵ for the computer results is obtained in the case 2 ^p -pole magnetic moment integrals for 1 ≤ v ≤ 5, and for the arbitrary values of internuclear distances and screening constants of atomic orbitals.     

Electric Multipole Moments for Some First—Row Diatomic Hydride Molecules

As an example of the use of the analytical formulas derived for electric multipole moment integrals over STOs in our previous work(I.I.Guseinov,et al.,J.Mol.Struct(Theochem)465(1999)5),the 2ν-pole electric moments have been calculated for the ground electronic states of LiH,BH and FH of the first-row diatomic hydride molecules,Calculated electric multipole moment values are in agteement with literatures.By the use of these analytical formulas the 2^ν-pole moments for multiatomic molecules can be evaluated most efficiently and accurately by employing STOs as basis sets.     

Angular spectrum representation of the electromagnetic multipole fields, and their reflection at a perfect conductor

Angular spectrum representations are derived for electric and magnetic multipole fields of arbitrary order. The result involves generalized spherical harmonics and generalized vector spherical harmonics, and the representations are in the form of integrals over the k_∥-plane. The representations are especially useful for the study of reflection and transmission of multipole radiation by a plane interface. As an example, we have considered the reflection at a perfect conductor. The reflected field of a multipole field could be expressed in the form of an angular spectrum with a very simple relation to the angular spectrum of the source field. The radiation pattern of a multipole near the perfect conductor is obtained with the method of stationary phase. We also introduce a method for determining the mirror image of the source of an arbitrary multipole.     

On Evaluation of Overlap Integrals with Noninteger Principal Quantum Numbers

By use of complete orthonormal sets of ψ^α exponential-type orbitals (ψ^α-ETOs,α=1,0,-1,-2,...) the series expansion formulas for the noninteger n Slater-type orbitals (NISTOs) in terms of integer n Slater-type orbitals (ISTOs) are derived. These formulas enable us to express the overlap integrals with NISTOs through the overlap integrals over ISTOs with the same and different screening constants. By calculating concrete cases the convergence of the series for arbitrary values of noninteger principal quantum numbers and screening constants of NISTOs and internuclear distances is tested. The accuracy of the results is quite high for quantum numbers, screening constants and location of STOs.     

General solution for flat-space longitudinal momentum

The momentum constraint of the initial-value problem of general relativity is addressed. The undressed extrinsic curvature of a general compact momentum source is presented in terms of multipole moment integrals.     

Quantum Phase for an Electric Multipole Moment in Noncommutative Quantum Mechanics

We study the noncommutative nonrelativistic quantum dynamics of a neutral particle, which possesses an electric multipole moment, in the presence of an external magnetic field. First, by introducing a shift for the magnetic field we give the Schrödinger equations in the presence of an external magnetic field both on a noncommutative space and a noncommutative phase space, respectively. Then by solving the Schrödinger equations, we obtain quantum phases of the electric multipole moment both on a noncommutative space and a noncommutative phase space. We demonstrate that these phase are geometric and dispersive.     

Calculation of multicentre nuclear attraction integrals over Slater-type orbitals using unsymmetrical one-range addition theorems

Using the unsymmetrical one-range addition theorems introduced by one of the authors with the help of complete orthonormal sets of Ψα-exponential type orbitals(α = 1,0,1,2,...),this paper presents the sets of series expansion relations for multicentre nuclear attraction integrals over Slater-type orbitals arising in Hartree-Fock-Roothaan equations for molecules.The final results are expressed through multicentre charge density expansion coefficients and basic integrals.The convergence of the series is tested by calculating concrete cases for arbitrary values of parameters of orbitals.     

Multipole polarizability of a graded spherical particle

We have studied the multipole polarizability of a graded spherical particle in a nonuniform electric field, in which the conductivity can vary radially inside the particle. The main objective of this work is to access the effects of multipole interactions at small interparticle separations, which can be important in non-dilute suspensions of functionally graded materials. The nonuniform electric field arises either from that applied on the particle or from the local field of all other particles. We developed a differential effective multipole moment approximation (DEMMA) to compute the multipole moment of a graded spherical particle in a nonuniform external field. Moreover, we compare the DEMMA results with the exact results of the power-law graded profile and the agreement is excellent. The extension to anisotropic DEMMA will be studied in an Appendix.     

Theory of complete orthonormal sets of relativistic tensor wave functions and Slater tensor orbitals of particles with arbitrary spin in position, momentum and four-dimensional spaces

Using the complete orthonormal basis sets of nonrelativistic and quasirelativistic orbitals introduced by the author in previous papers for particles with arbitrary spin the new analytical relations for the 2(2s+1)-component relativistic tensor wave functions and Slater tensor orbitals in position, momentum and four-dimensional spaces are derived, where s=1/2,1,3/2,2,… . The relativistic tensor function sets are expressed through the corresponding nonrelativistic and quasirelativistic orbitals. The analytical formulas for overlap integrals over relativistic Slater tensor orbitals in position space are also derived.     

Invariant Amplitudes for Coherent Electromagnetic Pseudoscalar Production from a Spin-One Target, II: Crossing, Multipoles, and Observables

 The formal properties of the recently derived set of linearly independent invariant amplitudes for the electromagnetic production of a pseudoscalar particle from a spin-one particle have been further exploited. The crossing properties are discussed in detail. Since not all of the amplitudes have simple crossing behaviour, we introduce an alternative set of basic amplitudes which are either symmetric or antisymmetric under crossing. The multipole decomposition is given, and the representation of the multipoles as integrals over the invariant functions weighted with Legendre polynomials is derived. Furthermore, differential cross section and polarization observables are expressed in terms of the corresponding invariant functions. Received July 5, 1999; accepted for publication September 19, 1999     

Spherical magnetic multipole moments system of currents

Concepts of spherical magnetic multipoles that represent distributions of electric currents over a spherical surface are introduced. Vector potentials of magnetic multipoles meet solenoidal- and harmonic-field conditions outside of the spherical surface and are continuous on it. Within the sphere, the vector potential of currents flowing outside of it is represented by the sum of vector potentials of basis magnetic multipoles with coefficients expressed by spherical multipole moments of system of currents. This expansion of the vector potential is in many respects analogous to the multipole expansion known from electrostatics. The first three terms of the expansion represent components of the well-known magnetic moment, the next five terms represent components of the magnetic quadrupole moment, etc. Possible applications of the magnetic spherical multipole technique are discussed. Krasnoyarsk State University. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 10, pp. 66–72, October, 1999.     

Electromagnetic decay modes in a spherical sample of two-level atoms

We find the eigenmodes of the Lienard-Wiechert kernel for a spherical geometry. We show that these consist of two series corresponding to the classical electrodynamics multipole electric and magnetic series. The electric series possesses “anomalous modes”, absent in both the magnetic series and the “scalar photon” theory.     

电矩张量与旋转带电体的磁矩

基于旋转带电体的磁矩与刚体转动惯量之间的类比关系,引入带电体的一个不同于电四极矩的电矩张量的概念,进而引入标量电矩二次曲面及电矩主轴的概念,借助正交变换及电矩张量矩阵的本征值理论,推导出沿任意方向定轴旋转带电体的磁矩的计算公式及电矩张量的若干性质,并举例说明.     

The tight-binding approach to the dielectric response in the multiband systems

Starting from the random phase approximation for the weakly coupled multiband tightly-bounded electron systems, we calculate the dielectric matrix in terms of intraband and interband transitions. The advantages of this representation with respect to the usual planewave decomposition are pointed out. The analysis becomes particularly transparent in the long wavelength limit, after performing the multipole expansion of bare Coulomb matrix elements. For illustration, the collective modes and the macroscopic dielectric function for a general cubic lattice are derived. It is shown that the dielectric instability in conducting narrow band systems proceeds by a common softening of one transverse and one longitudinal mode. Furthermore, the self-polarization corrections which appear in the macroscopic dielectric function for finite band systems, are identified as a combined effect of intra-atomic exchange interactions between electrons sitting in different orbitals and a finite inter-atomic tunneling.     

Simplification of Double Folding Model Calculations in Study of Interaction Between Two Deformed Nuclei

The Double Folding （DF） model calculation of the internuclear potential in heavy-ion interactions when the participant nuclei are deformed in their ground states involves a six-dimensional integral. Using the multipole expansion in these calculations, the DF six-dimensional integral reduce to the sum of the products of three single-dimensional integrals. In this paper we have presented a procedure for the calculation of the radius dependent functions in the multipole expansion of the nuclear density and their Fourier transforms. We have also reduced the DF model integrals to the sum of the single dimensional integrals using the obtained relations for the radius dependent functions in the multipole expansion and their Fourier transforms.     

Shorter Expansions of Molecular Integrals in Hylleraas-CI Calculations

Over Cartesian Gaussian orbitals, Clementi and his co-workers have recently derived the formulas of molecular integrals appearing in the Hylleraas-CI method. There are many terms which exactly cancel one another in their formulas. By using the approach of generating functions, these terms are removed, giving rise to shorter expansions and simpler expressions for the molecular integrals.     

Magnetic multipole moments

Literature definitions of magnetic multipole moment operators are shown to be at variance, and new definitions are formulated which are consistent with a general multipole interaction hamiltonian and with the radiation field of a dynamic charge distribution. The applicability of traceless multipole moments is examined.

The multipole hamiltonian is used to derive expressions for some magnetic quadrupole distortion tensors. For those describing the quadrupole moment induced by a magnetic field and by a field gradient the number of independent components for various molecular symmetries is evaluated.     

Polarization of two close metal spheres in an external homogeneous electric field

The dipole moment of each of two uncharged conducting spheres with radius R in an external electric field was calculated. The distance between the centers of the spheres is 2l. It was shown that, if R/l≲0.8, the influence of higher multipole moments is negligible.     

Gaussian expansions for polyatomic molecules

A method for obtaining finite series expansions of Slater-type atomic orbitals in terms of an arbitrary number of Gaussian-type functions is described. The method is based on numerical quadrature procedures applied to the Laplace transform of the exponential radial dependence of the Slater orbital. Accuracy of the expansions is evaluated by examining various overlap and one-electron energy integrals. A further application is made to the evaluation of two-centre Coulomb electron repulsion integrals and it is seen that six-place accuracy is obtainable using sixteen term expansions.     

Calculation of multipole components in the macroscopic theory of the polarization of dielectrics

Expressions are derived for the calculation of multipole corrections to the magnitude of the electric field produced by a polarized dielectric. The quadrupole correction to the Lorentz field is calculated.Translated from Izvestiya VUZ. Fizika, No. 6, pp. 36–38, June, 1973.