Electric dipole moments of lithium atoms in Rydberg states

Recently, the diverse properties of Rydberg atoms, which probably arise from its large electric dipole moment(EDM),have been explored. In this paper, we report electric dipole moments along with Stark energies and charge densities of lithium Rydberg states in the presence of electric fields, calculated by matrix diagonalization. Huge electric dipole moments are discovered. In order to check the validity of the EDMs, we also use these electric dipole moments to calculate the Stark energies by numerical integration. The results agree with those calculated by matrix diagonalization.     

On Evaluation of Overlap Integrals with Noninteger Principal Quantum Numbers

By use of complete orthonormal sets of ψα exponential-type orbitals (ψα-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.     

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.     

Full relativistic calculations of the quadrupole and electric field gradients for C2, N2, and O2

In the present work we calculate the energies,quadrupole moments,and electric field gradients(EFGs) of molecules C2,N2,and O2 based on the DIRRCI method with basis aug-cc-pVTZ-DK.We prove that the quadratic force constant k2 is the product of charge and EFG at its equilibrium nuclear distance.The dipole charge distributions for these symmetrical molecules are all in equilibrium,however,the quadrupole charge distributions are far from equilibrium;among these,there is the most remarkable deviation from equilibrium for N2,for its many charges concentrate on two sides of the molecule,which is in agreement with the well-known characteristic of the nitrogen molecule.The relativistic effect is remarkable even for the same period.     

Analytical expressions of non-relativistic static multipole polarizabilities for hydrogen-like ions

Analytical formulas for the static multipole polarizabilities of hydrogen-like ions are derived by using the analytical wave functions and the reduced Green function and by applying a numerical fitting procedure.Our results are then applied to the studies of blackbody radiation shifts to atomic energy levels at different temperatures.Our analytical results can be served as a benchmark for other theoretical methods.     

The series solution to the metric of stationary vacuum with axisymmetry

The multipole moment method not only conduces to the understanding of the deformation of the space--time, but also serves as an effective tool to approximately solve the Einstein field equation with. However, the usual multipole moments are recursively determined by a sequence of symmetric and trace-free tensors, which is inconvenient for practical resolution. In this paper, we develop a simplified procedure to generate the series solutions to the metric of the stationary vacuum with axisymmetry, and show its validity. In order to understand the free parameters in the solution, we propose to take the Schwarzschild metric as a standard ruler, and some well- known examples are analysed and compared with the series solutions in detail.     

Theoretical study of slowing supersonic CH3F molecular beams using electrostatic Stark decelerator

We have calculated the Stark effect of CH3F molecules in external electrical fields,the rotational population of supersonic CH3F molecules in different quantum states,and analyse the motion of weak-field-seeking CH3F molecules in a state |J = 1,KM = 1 inside the electrical field of a Stark decelerator by using a simple analytical model.Threedimensional Monte Carlo simulation is performed to simulate the dynamical slowing process of molecules through the decelerator,and the results are compared with those obtained from the analytical model,including the phase stability,slowing efficiency as well as the translational temperature of the slowed molecular packet.Our study shows that with a modest dipole moment(～1.85 Debye) and a relatively slight molecular weight(～34.03),CH3F molecules in a state |J = 1,KM = 1 are a good candidate for slowing with electrostatic field.With high voltages of ±10 kV applied on the decelerator,molecules of 370 m/s can be brought to a standstill within 200 slowing stages.     

BaF radical: A promising candidate for laser cooling and magneto-optical trapping

Recently, there have been great interest and advancement in the field of laser cooling and magneto-optical trapping of molecules. The rich internal structure of molecules naturally lends themselves to extensive and exciting applications. In this paper, the radical~(138)Ba~(19) F, as a promising candidate for laser cooling and magneto-optical trapping, is discussed in detail.The highly diagonal Franck–Condon factors between the X~2Σ~+_(1/2)and A~2Π_(1/2) states are first confirmed with three different methods. Afterwards, with the effective Hamiltonian approach and irreducible tensor theory, the hyperfine structure of the X~2Σ~+_(1/2)state is calculated accurately. A scheme for laser cooling is given clearly. Besides, the Zeeman effects of the upper(A~2Π_(1/2)) and lower(X~2Σ~+_(1/2)) levels are also studied, and their respective g factors are obtained under a weak magnetic field.Its large g factor of the upper state A~2Π_(1/2) is advantageous for magneto-optical trapping. Finally, by studying Stark effect of Ba F in the X~2Σ~+_(1/2), we investigate the dependence of the internal effective electric field on the applied electric field. It is suggested that such a laser-cooled Ba F is also a promising candidate for precision measurement of electron electric dipole moment.     

Selection rules for electric multipole transition of diatomic molecule in scattering experiments

The knowledge of the energy level structures of atoms and molecules is mainly obtained by spectroscopic experiments.Both photoabsorption and photoemission spectra are subject to the electric dipole selection rules(also known as optical selection rules). However, the selection rules for atoms and molecules in the scattering experiments are not identical to those in the optical experiments. In this paper, based on the theory of the molecular point group, the selection rules are derived and summarized for the electric monopole, electric dipole, electric quadrupole, and electric octupole transitions of diatomic molecules under the first Born approximation in scattering experiments. Then based on the derived selection rules, the electron scattering spectra and x-ray scattering spectra of H2, N2, and CO at different momentum transfers are explained, and the discrepancies between the previous experimental results measured by different groups are elucidated.     

Interaction and local magnetic moments of metal phthalocyanine and tetraphenylporphyrin molecules on noble metal surfaces

In order to understand the Kondo effect observed in molecular systems, first-principles calculations have been widely used to predict the ground state properties of molecules on metal substrates. In this work, the interaction and the local magnetic moments of magnetic molecules （3d-metal phthalocyanine and tetraphenylporphyrin molecules） on noble metal surfaces are investigated based on the density functional theory. The calculation results show that the dz2 orbital of the transition metal atom of the molecule plays a dominant role in the molecule-surface interaction and the adsorption energy exhibits a simple declining trend as the adsorption distance increases. In addition, the Au（111） surface generally has a weak interaction with the adsorbed molecule compared with the Cu（ll 1） surface and thus serves as a better candidate substrate for studying the Kondo effect. The relation between the local magnetic moment and the Coulomb interaction U is examined by carrying out the GGA＋U calculation according to Dudarev＇s scheme. We find that the Coulomb interaction is essential for estimating the local magnetic moment in molecule-surface systems, and we suggest that the reference values of parameter U are 2 eV for Fe and 2-3 eV for Co.     

Calculation of Electric Mult ipole Moment Integrals Using Translation Formulas for Slater-Type Orbitals

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

Higher Electric Multipole Moments for Some Polyatomic Molecules from Accurate SCF Calculations

Higher electric multipole moments for the ground-state electronic configuration of some polyatomic molecules, i.e. CH₄, NH₃, H₂O, were calculated from SCF-HFR wavefunctions using Slater-type orbital basis sets. The calculated results for electric multipole moments of these molecules are in good agreement with the theoretical and experimental ones.     

Potential energy of interaction between an electron and a molecule on the basis of slater atomic orbitals

General analytical expressions are obtained for the potential energy of the interaction between an electron and a molecule and the 2^L-pole electric moments of the molecules by the Hartree-Fock-Rutan method. These formulas are used for a machine calculation of the interaction potential between an electron and hydrogen and nitrogen molecules with different electron distances from these molecules and also of the electric multipole moments of a series of diatomic molecules with L = 0, 1, 2, 3.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 3, pp. 52–56, March, 1985.     

激光冷却OH分子的理论研究

采用高精度的多参考组态相互作用方法计算OH分子基态和第一激发态的势能曲线.为获得更精确的计算结果,在计算过程中考虑Davidson修正、标量相对论效应、核价相关效应和自旋轨道耦合效应.基于计算的Λ-S和?态的势能曲线,对一维径向薛定谔方程进行数值求解,得到各个电子态的光谱数据,与已报道的实验值和理论值相符合.获得OH分子的永久偶极矩、跃迁偶极矩、振动能级、Franck-Condon因子及辐射寿命,结果表明,A~2Σ~+→X~2Π跃迁具有高度对角化的Franck-Condon因子(0.9053)和短的辐射寿命(5.8363×10~(-7)s),符合激光冷却分子的条件.制定了激光冷却OH分子的具体方案,计算得到激光冷却跃迁A~2Σ~+→X~2Π所需的三束激光波长,主光束波长为307.1532 nm,两束重抽运激光波长为344.9163和349.7659 nm.计算结果为超冷OH分子的实验制备提供重要的理论依据.     

Higher Electric Multipole Moments for Some Polyatomic Molecules from Accurate SCF Calculations

Higher electric multipole moments for the ground-state electronic configuration of some polyatomicmolecules, i.e. CH4, NH3, H2O, were calculated from SCF-HFR wavefunctions using Slater-type orbital basis sets.The calculated results for electric multipole moments of these molecules are in good agreement with the theoretical andexperimental ones.     

Response to "Comment on ‘Electric Multipole Moments for Some First-Row Diatomic Hydride Molecules' [Commun. Theor. Phys. 38 (2002) 256]"

The comment of Guseinov is irrelevant and also unjust. In contrast to his comment, we show that theobtained electric multipole moment values for some first-row diatomic molecules are original and better than his values(I.I. Guseinov, E. Akin, and A.M. Rzaeva, J. Mol. Struct. (Theochem) 453 (1998) 163) with respect to Hartree-Fockvalues. Moreover, it must be noted that all the formulas are cited in our paper (M. Orbay and T. Ozdogan, Commun.Theor. Phys. (Beijing, China) 35 (2001) 585) and corrigendum (M. Orbay and T. Ozdogan, Commun. Theor. Phys.(Beijing, China) 37 (2002) 768).     

Energy Staggering in Ground Bands of 232Th and 236,238U Nuclei Using the Interacting Vector Boson Model

The ΔI=2 and ΔI=4 staggering parameters of transition energies E_γ for normally deformed positive parity ground bands in ²³²Th and ^236,238U nuclei are studied in framework of the symplectic extension of the interacting vector boson model. The model parameters are obtained from the fitting procedure between the calculated excitation energies and the corresponding experimental ones. The staggering parameters represent the finite difference approximations to higher order derivatives dⁿE_γ/d Iⁿ of the γ -ray transition energies in a ΔI=2 and ΔI=4 bands, which yielding multipoint formulae. The first order derivative (two-point formula) provides us with information about the dynamical moment of inertia. The staggering oscillation for the fourth order derivative (five-point formula) is about 0.5 KeV and is even larger than that in superdeformed bands. The quite similarity in dynamical moments of inertia of the isotopes ^236,238U up to high spin states indicate that the phenomenon of identical bands is not restricted to superdeformed bands.     

Projectile coulomb excitation of Ne and Ne

The static quadrupole moments of the first excited J^π = 2⁺ states in ²⁰Ne and ²²Ne and the reduced electric quadrupole transition probabilities of these states to the ground states were measured via projectile Coulomb excitation. The quadrupole moments were deduced from the shapes of γ-ray angular distributions. The results are: Q(²⁰Ne, 2⁺) = −0.20±0.05 b and Q(²²Ne, 2⁺) = −0.11±0.05 b. The transition strengths were deduced from yield measurements and by comparison with the yields of target γ-rays. The results are: B(E2; 0⁺ → 2⁺, ²⁰Ne) = 0.037±0.003 e² · b² and B(E2; 0⁺ → 2⁺, ²²Ne) = 0.025±0.002 e²· b². The results for the transition strengths are consistent with the results of accurate timing methods and resolve discrepancies between previous experiments. The results for the quadrupole moments are consistent with earlier measurements, although the mean values we obtain are slightly lower. The experimental measurements are compared with theoretical predictions and a detailed discussion is given of corrections to this type of reorientation experiment.     

Cranking Calculation in the sdg Interacting Boson Model

A self-consistent cranking calculation of the intrinsic states of the sdg interacting boson model is performed. The formulae of the moment of inertia are given in a general sdg IBM multipole Hamiltonian with one- and two-body terms. In the quadrupole interaction, the intrinsic states, the quadrupole and hexadecapole deformation and the moment of inertia are investigated in the large N limit. Using a simple Hamiltonian, the results of numerical calculations for ¹⁵²,¹⁵⁴Sm and ^154-160 Gd satisfactorily reproduce the experimental data.