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.     

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.     

超冷铯(60D5/2)2 Rydberg分子的双色光缔合光谱

本文主要从理论和实验上研究超冷铯（60D_5/2）₂ Rydberg分子的双色光缔合光谱.数值计算了铯60D_5/2 Rydberg原子对态的长程电多极相互作用和（60D_5/2）₂ Rydberg分子的绝热势能曲线,获得了（60D_5/2）₂ Rydberg分子的势阱深度和平衡间距.实验上利用双色光缔合超冷铯原子的方法制备了（60D_5/2）₂ Rydberg分子.其中,第一色激光（pulse-A）双光子共振激发种子Rydberg原子A;第二色激光（pulse-B,失谐于分子的束缚能）共振激发第二个Rydberg原子B,原子A与B由分子势阱束缚形成超冷（60D_5/2）₂ Rydberg分子.由脉冲场电离探测技术获得Rydberg分子的光缔合光谱,测量的Rydberg分子的势阱深度与理论计算结果相一致.     

外电场下二氧化硫的分子结构及其特性

以6-311++g(3d, p)为基组, 采用B3P86方法研究了不同外电场(-0.04-0.04 a.u.)对SO₂分子基态的几何参数、电荷分布、能量、电偶极距、最高占据轨道(HOMO)能级、最低占据轨道(LUMO)能级及能隙的影响, 在优化构型的基础上, 采用含时密度泛函(TD-B3P86)方法研究了SO₂分子在外电场作用下前9个激发态的激发能、跃迁波长和振子强度. 研究表明: SO₂的几何参数与电场强度大小及方向均有明显的依赖关系. 电场由-0.04 a.u. 变化至0.04 a.u.时, 体系的总能量先增加后减小; 偶极矩先减小后增加; HOMO能级一直减小; LUMO能级先增加后减小; 能隙先增加后减小. 激发态的激发能、跃迁波长和振子强度与电场关联均较为复杂, 说明SO₂的激发特性易受外电场影响.     

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.     

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.     

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.     

The coupling of intermolecular interactions to a static electric field

Using the multipole form of the long-range interaction of a pair of molecules in a static electric field, the total energy is evaluated to sixth order in the perturbation, and from this the effective pair moments and polarizabilities are derived.     

Heat capacities of Laves phase compounds RMn2 (R = Y, Gd and Er)

Measurements of heat capacity indicate that the Mn moment in YMn₂ has an itinerant character and an additional C_M is observable even above T_N. In GdMn₂, the Gd moments are in disorder at T_N simultaneously with the Mn moments. The CEF contributions in ErMn₂ are observed and are calculated using a single-ion Hamiltonian.     

Magnetic moments of heavy flavour pentaquarks

The magnetic moments and radii of the P , P and P _s pentaquark states are calculated in the framework of the bound-state model for the hyperons, according to which these states are predicted to be weakly bound. The magnetic moments for the two lowest pentaquark states in both nonstrange flavour sectors are predicted to be vanishingly small.     

Electronic density of states in pseudobinary compounds Y(Fe-Co)2 and Y(Mn-Co)2

Densities of states in pseudobinary compounds are calculated by making use of the coherent potential approximation (CPA) [3] and the recursion method. Applications are made for Y(Fe-Co)₂, Y(Mn-Co)₂ and Zr(Fe-Co)₂. The total and local magnetic moments of Y(Fe-Co)₂ and Zr(Fe-Co)₂ are calculated and compared with the experimental results.     

GeO分子激发态的电子结构和跃迁性质的组态相互作用方法研究

应用多参考组态相互作用方法计算了GeO分子的第一解离极限(Ge(³P_g)+O(³P_g))对应的18个Λ-S电子态的电子结构. 计算中纳入了Ge原子的3d轨道电子的内壳层-价壳层电子关联效应、标量相对论效应和Davidson修正. 基于计算的电子态的电子结构, 通过求解径向Schrödinger方程获得了束缚电子态的光谱常数R_e, T_e, ω_e, ω_eχ_e, B_e, 理论计算给出的这些电子态的光谱常数与之前的实验结果符合得很好. 计算了电子态的电偶极矩随核间距的变化, 分析了电子态的组态成分的变化对电偶极矩的影响. 计算的势能曲线表明, 激发态A¹Π, 1¹Σ^-, D¹Δ, a³Π, a’³Σ⁺, d³Δ 和 e³Σ^-的绝热激发能密集地分布于26000-37000 cm^-1范围内, 这些密集分布的电子态之间的相互作用对振动波函数有明显扰动作用. 借助于激发态之间的自旋-轨道耦合矩阵元, 阐明了邻近的激发态对A¹Π和a³Π的扰动作用. 基于计算的A¹Π-X¹Σ⁺和A’¹Σ⁺-X¹Σ⁺跃迁的电偶极跃迁矩和Franck-Condon 因子, 给出了A¹Π 和A’¹Σ⁺态的最低的六个振动能级的辐射寿命.     

Precision measurements of nuclear quadrupole moments by muonic X-rays

The electric multipole hyperfine interaction in muonic atoms is discussed. In particular, the influence of the finite size of the nuclear electric multipole-charge distribution on the values of nuclear spectroscopic multipole moments that are extracted from muonic hyperfine measurements is considered. It is shown that nuclear electric quadrupole moments can be deduced from the observed hyperfine splittings of muonic M X-ray transitions with high precision and practically independently of the model nuclear quadrupole-charge density. Measurements of the ground-state electric quadrupole moments of 11 deformed nuclei in and near the rare-earth region are discussed.     

球形平均场加四极-四极和对力模型在单j壳内的量子相交叉行为(英文)

介绍了单j壳的球形平均场加几何四极-四极和标准对力模型的量子相交叉行为。在单j=15/2的壳内,计算了随模型控制参数变化的多个物理量如低激发能级、激发态间重叠积分、低激发态间的B（E2）比值和电四极矩比值。结果显示,在类转动到对激发相的演化中,多个物理量在交叉区存在非常明显的变化,如B（E2;4₁ → 2₁）/B（E2;2₁ → 0_g）,B（E2;4₂ → 2₁）/B（E2;2₁ → 0_g）等,并且这些变化在核子数达到半满壳时尤为显著。此外,尽管当j较小时,由几何四极-四极相互作用得到的低激发能级不满足转动谱规律,但当j值足够大时,这些低激发能级满足转动谱规律。The analysis of the quantum phase crossover behavior in the spherical shell model mean-field plus the geometric quadrupole-quadrupole (Q·Q) and standard pairing model within a single-j shell is reported. Several quantities, such as low-lying excitation energies, the overlaps of excited states, ratios of some B(E2) and electric quadrupole moments of some low-lying states as functions of the control parameter of the model in a j=15/2 shell are calculated. The results show that there are noticeable changes in the crossover region of the rotational-like to the pair-excitation phase transition, such as B(E2;4₁ → 2₁)/B(E2;2₁ → 0_g) and B(E2;4₂ → 2₁)/B(E2;2₁ → 0_g), especially in the half-filling case. Though the low-lying excitation energies generated from the geometric quadrupole-quadrupole interaction not satisfy the pattern of a rotational spectrum when j is small, these energies follow the pattern of a rotational spectrum when j is sufficiently large.     

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.     

一种针对弱场搜寻态冷极性分子的可控静电表面囚禁方案

提出一种使用带电金属环和六个球电极和一个外加偏置电场实现对冷极性分子静电囚禁的新方案.计算装载和囚禁时空间电场分布.囚禁中心距离芯片表面的高度可以通过外电场和环形电极所加电压来操控.蒙特卡罗模拟表明对于中心速度为15 m·s^-1的ND₃分子束,装载效率可以达到70%,得到冷分子的温度大约为45 mK.当继续增加偏置电场强度时,单阱分裂为对称的两个阱.如果同时改变球形电极上所加电压,得到不对称的两个阱,可以借此来调节两个阱中所囚禁的冷分子数目的比例.为了易于理解,用蒙特卡罗方法模拟了装载、囚禁、分裂冷分子波包的动力学过程.     

Effect of external electric field on the terahertz transmission characteristics of electrolyte solutions

We fabricated a microfluidic chip with simple structure and good sealing performance, and studied the influence of the electric field on THz absorption intensity of liquid samples treated at different times by using THz time domain spectroscopy system. The tested liquids were deionised water and CuSO₄, CuCl₂, NaHCO₃, Na₂CO₃ and NaCl solutions. The transmission intensity of the THz wave increases as the standing time of the electrolyte solution in the electric field increases. The applied electric field alters the dipole moment of water molecules in the electrolyte solution, which affects the vibration and rotation of the whole water molecules, breaks the hydrogen bonds in the water, increases the number of single water molecules and leads to the enhancement of the THz transmission spectrum.     

特殊构型Si_2N_2分子团簇电致激发特性的密度泛函理论研究

以在可见光区有吸收峰的Cs构型的Si2N2分子团簇为研究对象,利用密度泛函B3LYP方法,在aug-ccpVTZ基组水平下优化得到了处于不同外电场中的Si2N2分子团簇的稳定结构.分析发现:在不同的外电场中,Si2N2分子构型对称性没有发生改变,均为Cs对称性,且都有6种振动模式;随着外电场强度的逐渐增大,Si2N2分子振动频率较低的前三种振动模式的频率略有减小,而后三种振动模式的频率逐渐增加;随着外电场强度的逐渐增大,在一定电场范围内最高占据分子轨道与最低空分子轨道的能隙值出现振荡,之后能隙值随着外电场强度的增大而减小.在此基础上,采用含时密度泛函TD-B3LYP方法研究了外电场对Si2N2分子吸收谱的影响规律.计算得到的吸收谱范围在紫外-可见光区,这与实验值相符合.随着外电场强度的逐渐增大,在可见光区吸收谱发生红移,最大跃迁振子强度逐渐增大.结果表明,施加外电场有利于Si2N2分子在可见光区的吸收,也有利于操控分子特定激发态的电子状态,进而调节相应的跃迁光谱特性,可达到获得所需特定波长的要求.     

Permanent and interaction-induced far-infrared spectra of CO in dense Ar: a molecular dynamics approach

Permanent and electric multipole induced contributions to the far-infrared absorption spectrum of CO in Ar for dense gas and liquid densities have been calculated by means of classical molecular dynamics simulations. The comparison of the simulated spectra with experiments let us to give an estimation of some multipole moments of CO: quadrupole, octupole and hexadecapole. Although the experimental profiles lack of a fine rotational structure, the results of the simulations and their comparison with previous theoretical works, indicate that at low temperatures, the consideration of a quantum time correlation function for the dipole moment is necessary to get a good agreement with experiments. Finally, it is shown that the permanent-induced and induced-induced cross terms in the absorption coefficient, that usually are difficult to calculate from a theoretical viewpoint, are not very relevant for this system.