关于原子核的g_R因子

本文按照Skyrme变分法的精神,求得了原子核gR因子的普遍公式。根据这个公式,并应用Nilsson波函数对Lu~(175)附近的九个原子核进行了具体的数值计算。gR的计算值与质子和中子的自旋轨道耦合参数χ的差别有关,计算结果gR比Z/A小,比推转模型考虑了对能后的计算值大,与实验值是接近的。     

用微扰理论推算超临界流体比定容热容

本文利用统计热力学中的BH微扰理论建立数学模型,推算了Ar超临界区域比定容热容,与文献值比较平均偏差为9.54%。引入了修正函数,重新对比热容公式进行推导,再次对Ar超临界区域部分比定容热容进行计算,计算平均偏差0.39%。对CO、CO₂、CH₄等其余11种简单气体的超临界比定容热容进行计算,平均偏差在1%左右。最后给出了计算中各物质势能参数值。     

直接键链13C-1H的核自旋偶合常数的理论研究

用一种计算直接键链原子核自旋偶合常数¹J_A-B的统一的半经验关系式，研究了各种代表性的环状分子及非环状分子的¹J_C-H的核自旋偶合常数，计算值与实验值吻合的较好, 说明该统一的半经验关系式既可适用于非环状分子又可适用于环状分子化合物体系的直接键链原子的核自旋偶合常数¹J_C-H计算.     

天然产物喹啉生物碱13C NMR谱的经验计算

本文基于化学位移加和性理论,建立了一个经验公式,利用所得公式计算了9个化合物的δ_C值,计算值与文献值符合良好,并对32个化合物的¹³C NMR化学位移进行了预测。     

超导临界温度理论(Ⅲ)

本文定出超导临界温度T_c级数公式(1)的前几项系数。对于形式为α²F(ω)=(λω)/2[a₁δ(ω-ω₁)+(1-a₁)δ(ω-ω₂)]的双δ型有效声子谱及若干具体材料的谱,将级数公式计算的T_c与Allen-Dynes公式(以下简称A-D公式)及Eliashberg方程的数值解作了比较。计算表明,当级数(1)收敛时,级数公式计算的结果较A-D公式更接近于数值解。此外,本文还给出了一个近似的T_c级数公式,得到了估计该T_c级数收敛半径的方法,并计算了若干材料的收敛半径值。因此,可估计级数公式(1)的适用范围。 关键词：     

非晶态超导体的2△0/(kBTc)和声子谱参量

提出了能够很好地描述非过渡金属无序和非晶态超导体的2Δ₀/(k_BT_c)与声子谱参量之间关系的一个公式:2Δ₀(k_BT_c=4.95[1-(T₀<ω>^1/2)/A(1/(λω₀)+1/(20λ<ω>)+1/(20<ω>))]。计算了大量已知声子谱的非晶和无序超导体的能隙2Δ₀对T_c的比,结果表明在百分之几的范围内与实验值符合。指出了非过渡金属和合金的非晶态超导体,既可以是一个2Δ₀/(k_BT_c)值远大于BCS理论值(3.53)的强耦合超导体,也可以是一个2Δ₀/(k_BT_c)值比BCS理论值还要小得多的弱耦合超导体。 关键词：     

YAlO3:Nd3+的子能级R1和R2的热移位

实验测定了YAlO₃:Nd³⁺的子能级R₁,R₂的热移位值。研究了单声子项中积分主值的行为,并计入光频支项对子能级热移位的贡献。用包含Raman项、单声子顶、光频支项的公式拟合计算子能级R₁,R₂的热移位,拟合计算值与实验值符合得很好。 关键词：     

用新公式研究K2分子部分电子态的离解能

本文使用孙卫国等人提出的基于微扰理论的代数方法（AM）,研究了碱金属K₂分子的五个电子态X¹∑_g⁺、a³∑_u⁺、O_g^-、B¹∏_u和3³∏_g的离解能;然后使用作者最近提出的新公式计算了这些电子态的离解能,并分别与实验值进行了比较.计算结果表明:使用新公式得到的分子离解能与实验值非常吻合.而对那些还没有离解能实验数据的电子态,该公式提供了一种推测其离解能的理论计算方法.     

一般醛和甲酸羰基17O-NMR化学位移的研究

提出了计算一般醛和甲酸羰基¹⁷O-NMR化学位移的公式: δ_cal=615.0+Δ_α,通过线性回归法确定了21种取代基参数.经回归检验表明该公式计算结果置信度为99.5%,一般醛和甲酸羰基¹⁷O化学位移计算值与实验值的偏差Δδ全部在5.0以内.     

关于原子核电荷半径的研究

结合原子核电荷半径实验数据, 对885个中子数N≥8和质子数Z≥8的核电荷半径做了系统的研究. 对于单参数核电荷半径公式, Z^1/3律公式计算的结果优于A^1/3律的结果, 而对于两参数和三参数公式, Z^1/3律和A^1/3律的结果基本相当. 考虑到壳效应及奇偶摆动现象, 在原有的三参数公式基础上提出了加入Casten因子项和δ项的核电荷半径新公式. 利用该公式计算得到的核电荷半径理论值和实验值符合得非常好, 均方根偏差仅为σ=0.0266 fm, 此值比常用的三参数公式的结果下降了近50%, 理论计算值能更好地反映出壳效应及核电荷半径奇偶摆动的变化趋势.     

Parity violations in electron-nucleon scattering and the SU(2)L ×SU(2)R ×U(1)L+R electroweak symmetry

The SU(2)_L ×SU(2)_R ×U(1)_L+R model of elecroweak interactions is described with the most general gauge couplings g_L, g_Randg_L+R. The case in which neutrino neutral current interactions are identical to the standard SU(2)_L ×U(1)_L+R model is discussed in detail. It is shown that with the weak angle lying in the experimental range sin²θ_w = 0.23 ± 0.015 and 1 < g_L²/g_R² < 3 it is possible to explain the amount of parity violation observed at SLAC and at the same time predict values of the “weak charge” in bismuth to lie in the range admitted by the controversal data from different experiments.     

Determination of the Ni+-F- distance for square-planar and linear centers in LiF:Ni+ and NaF:Ni+

The distance R between Ni⁺ and the closest F^- anions for several square- planar and linear Ni⁺ centers observed in LiF and NaF has been derived from the isotropic superhyperfine constant A_s. R is smaller for linear than for square-planar centers according to Pauling's criteria. The knowledge of R for every square-planar center allows one to explain reasonably variations undergone by the experimental g_∥?g₀ values. Finally the present data reveal that the ionic radius of the unusual Ni⁺ ion is indeed quite close to that of Cu⁺.     

Spin-Hamiltonian parameters and tetragonal distortion due to the Jahn–Teller effect for Cu2+ centres in trigonal Zn(BrO3)·6H2O crystal

The spin-Hamiltonian parameters (g factors g_//, g_⊥ and hyperfine structure constants ⁶⁵A_// and ⁶⁵A_⊥) for the tetragonal Cu²⁺ centres in trigonal Zn(BrO₃)·6H₂O crystal are calculated from the complete diagonalization (of energy matrix) method (CDM) based on the cluster approach. In the CDM, the Zeeman and hyperfine interaction terms are added to the Hamiltonian in the conventional CDM and the contributions to the spin-Hamiltonian parameters from both the spin-orbit coupling parameter of central d⁹ ion and that of ligand ion are included. The calculated spin-Hamiltonian parameters of Zn(BrO₃)·6H₂O: Cu²⁺ show good agreement with the experimental values and the tetragonal elongation (characterized by ΔR=R_// ? R _⊥, where R_// and R _⊥ represent the metal-ligand distances parallel with and perpendicular to the C₄ axis) due to the static Jahn–Teller effect is obtained from the calculations. The results are discussed.     

Ab initio potential energy curves and vibrational levels for the c, l, and i states of the hydrogen molecule

Potential energy curves for the hydrogen molecule in the c³Π_u, I¹Π_g, and i³Π_g state have been calculated in the Born-Oppenheimer approximation. Highly flexible wavefunctions have been used, and for each state the calculations have been carried out for 40 different internuclear distances in the region 1 ≤ R ≤ 12 a.u. For the Π_g states the wavefunctions are known to change their character around R = 5 a.u. The effect of this change on various components of the energy has been analyzed. The vibrational Schrödinger equation for all states has been solved for H₂, HD, and D₂. For H₂ the resulting energies are compared with the experimental values and it is shown that the adiabatic effects are likely to be responsible for the existing discrepancy between the theoretical and experimental values.     

A study of 223Ra populated by α-decay

The low spin states of ²²³Ra have been populated via α-decay from ²²⁷Th which was itself produced following β⁻ decay of an ²²⁷Ac source. α–γ and α−e _K,L,M angular correlation measurements have been analysed using the correct ground state spins of ²²⁷Th(=1/2⁺) and ²²³Ra(=3/2⁺) for the first time. The analysis has allowed unique J^π values to be assigned to almost all levels below 400 keV excitation in ²²³Ra. Values of (g _K−g _R)/Q ₀ have been deduced for several members of the K= 3/2^± bands (for the first time in an odd N nucleus in this mass region) allowing estimates of g _K and g _R to be extracted. The values of g _K and g _R are not significantly different for the positive and negative parity band members and tend to support other strong evidence that stable octupole deformation exists in ²²³Ra at low excitation energies. Received: 17 November 1997 / Revised version: 8 January 1998     

Electronic absorption spectrum of CO+ in an ion beam

The He+He⁺¹ interactions have been studied, as a function of the internuclear separation R, in terms of the electronic forces acting on the nuclei and the change in the charge distribution. The analysis reveals that at large R the atomic densities are polarized inwards, causing an attractive force on each nucleus, while at small R the difference in the nature of the interactions in the ²Σ_u and ²Σ_g systems is noted. It is seen that the He+He⁺¹ (²Σ_u) interaction is less attractive than the He⁺¹+He⁺¹ interaction at lower values of R.     

Investigations on the EPR parameters and tetragonal distortions for Cu2+ in alkali lead tetraborate glasses

The electron paramagnetic resonance parameters (g factors and hyperfine structure constants) and local structures are theoretically investigated for Cu²⁺ in alkali lead tetraborate 90R₂B₄O₇·9PbO·CuO (R = Li, Na and K) glasses based on the high-order perturbation calculations for a tetragonally elongated octahedral 3d⁹ complex. The [CuO₆]^10? complexes are found to experience the relative tetragonal elongation ratios 18%, 23% and 30% for R = Li, Na and K, respectively, due to the Jahn–Teller effect, much larger than those for similar ARbB₄O₇ (A = Li, Na and K) glasses. This point is attributed to the lattice expansion (longer A–O bond lengths) with doped PbO, yielding lower force constants and more intense Jahn–Teller elongations in the 90R₂B₄O₇·9PbO·CuO glasses. The increasing tendency (Li > Na > K) of the relative elongation ratio λ, covalency and the ratio Δg_///Δg_⊥ for g-shifts are systematically analysed in a uniform way.     

Effects of Al doping for Li[Li0.09Mn0.65*0.91Ni0.35*0.91]O2 cathode material

Li-rich Mn-based Li[Li_0.09Mn_{0.65*(0.91???x)} Ni_{0.35*(0.91???x)} Al _x ]O₂ cathode materials have been prepared by traditional solid-state reaction. The lattice parameters a, c, and V have decreased, but c/a increased with the increase of Al doping. All the samples show analogy morphology of a quasi-spherical shape. Li[Li_0.09Mn_0.591Ni_0.319]O₂ sample shows a higher initial discharge capacity of 239.4 mAh?g^?1 at 20 mA?g^?1, while Li[Li_0.09Mn_0.582Ni_0.314Al_0.015]O₂ sample presents a higher discharge capacity of 170.1 mAh?g^?1 and ratio of 72.0 % with 200 vs. 20 mA?g^?1. The solid electrolyte interface resistance (R _SEI) and charge transfer process resistance (R _ct ) values are relatively smaller for Al-doped samples than those of non-doped samples. Almost no reduction is observed after 24-time cycles in different discharge rates for the samples prepared.     

Electronic transition moments between excited singlet states of the H2 molecule

The twelve transition moments which connect each of the three ¹Σ_g⁺ states EF, GK, and $\text{H}\text{H}$ with the three ¹Σ_u⁺ states B,B′, $\text{B″}\text{B}$ and with the state C¹Π_u were computed in the range of internuclear distances 1.25 ≤ R ≤ 15 a.u. using accurate electronic wavefunctions. The relative phases of the wavefunctions, which determine the signs of the transition moments, were consistently defined at all R values. The strong R dependences of the transition moments reflect the R-dependent changes in electronic character of the states involved in these transitions. At large R values the ¹Σ_g⁺-¹Σ_u⁺ transition moments are dominated by the two-electron charge resonance in the ionic configuration H⁺ + H^? whose transition moment is $\text{M(R) ? R}$.     

Studies of molecular motions and interactions in acetonitrile

Microwave and far-infrared absorption coefficients are reported for acetonitrile over the whole concentration range in carbon tetrachloride solution. The data have been used to compute dipole reorientational correlation functions and relaxation times as a function of concentration. These show that τ_1R ^T increases non-linearly as the acetonitrile concentration increases (in contrast to the values of τ_2R ^T obtained from light scattering measurements) and as the viscosity decreases. This behaviour is examined in terms of intermolecular correlations between rotating dipoles. Intensity data are used to provide a check on the importance of induced dipole absorption in the far-infrared spectra and to calculate ‘static’ correlation factors g ⁽¹⁾. Both g ⁽¹⁾ and the dynamic correlation factor f ⁽¹⁾ reflect the effects of strong molecular interactions in these solutions.