Simplified box orbitals for molecules containing atoms beyond Ar

Simplified Box Orbitals (SBOs) are a kind of spatially restricted basis functions with a similar use to Slater functions, but fulfilling an exact version of the zero-differential overlap approximation. These functions also allow for a drastic reduction in the number of bielectronic integrals when dealing with huge systems, and can be adapted to study confined systems such as molecules in solution. In previous studies, the necessary SBOs parameters to be used for different elements were defined. However, the accuracy of those basis functions decreases with the atomic number of the atoms under study, and therefore their use was discouraged beyond the Ar atom. In the present study, we verify that slightly increasing the terms of SBOs for a better definition, is enough to correctly handling atoms beyond Ar. This, together with other improvements exposed in this work, allowed obtaining accurate SBOs for K–Kr atoms. To make possible the use of SBOs in standard quantum chemistry calculation software, Gaussian expansions to the proposed basis functions–were achieved. Then, simple formulas for directly obtaining those expansions were deduced. Finally, the results of an SZ basis set of the proposed SBOs are analysed and compared with a similar STO basis set.     

Analysis of an interfacial crack in a piezoelectric bi-material via the extended Green’s functions and displacement discontinuity method

Based on the extended Stroh formalism, we first derive the extended Green’s functions for an extended dislocation and displacement discontinuity located at the interface of a piezoelectric bi-material. These include Green’s functions of the extended dislocation, displacement discontinuities within a finite interval and the concentrated displacement discontinuities, all on the interface. The Green’s functions are then applied to obtain the integro-differential equation governing the interfacial crack. To eliminate the oscillating singularities associated with the delta function in the Green’s functions, we represent the delta function in terms of the Gaussian distribution function. In so doing, the integro-differential equation is reduced to a standard integral equation for the interfacial crack problem in piezoelectric bi-material with the extended displacement discontinuities being the unknowns. A simple numerical approach is also proposed to solve the integral equation for the displacement discontinuities, along with the asymptotic expressions of the extended intensity factors and J-integral in terms of the discontinuities near the crack tip. In numerical examples, the effect of the Gaussian parameter on the numerical results is discussed, and the influence of different extended loadings on the interfacial crack behaviors is further investigated.     

受高斯白噪声影响的有限化学反应体系的随机热力学——外噪声对化学反应体系影响的有效热力学量度

通过分析噪声对跃迁概率的不同影响,借助Novikov定理及MSR理论,建立了受多源白噪声影响的有限化学反应体系的有效主方程及有效熵平衡方程,导出非平衡定态时这类噪声体系熵产生的一般表达式,揭示涨落熵产生的统计内涵及噪声贡献,并针对非宏观量级的外噪声,借助扰动按分布参数分离法及有效主方程的Kramers-Moyal展开,进一步对简单加合性噪声建立了非平衡定态宏观稳定性判据的随机模拟,论证了噪声对化学反应体系定态稳定性的弱化作用.     

Accurate Gaussian basis sets for the H2O molecule generated with the molecular improved generator coordinate Hartree–Fock method

The molecular improved generator coordinate Hartree–Fock (MIGCHF) method is used to generate accurate basis sets of primitive Gaussian-type functions for the H₂O molecule. Sequences of increasing size atom centered basis sets are employed to explore the accuracy that can be achieved with this method. Using the O(24s14p8d5f2g1h);H(22s9p5d2f1g) basis set, the HF and second-order electron correlation energies of the H₂O ground state at the experimental geometry are computed as −76.0674680 and −0.3491935 hartree, respectively. The HF energy is in error by 20 μhartree and the second-order correlation energy corresponds to 96.5% of an estimate of the limiting value. The relevance of the present calculations is to show the accuracy that can be achieved in studies of small polyatomic molecules with the MIGCHF method.     

多层球对高斯波束散射的德拜级数研究

基于广义洛伦兹-米氏理论,利用多层球粒子散射系数的德拜级数展开公式,提出了一种新的研究多层球粒子对高斯波束散射的方法。计算结果与已有的广义洛伦兹-米氏理论算法的计算结果吻合得很好。利用该方法有效分离了折射率分布满足指数变化规律的多层球粒子对高斯波束散射的远区散射场中多阶彩虹的干涉强度分布。数值模拟了双层球的归一化双一阶彩虹强度分布以及各层的一阶彩虹艾里结构。最后分析讨论了高斯波束的入射位置和束腰半径对多层球单阶彩虹强度分布的影响。     

Algorithms for flattened Gaussian beams passing through apertured and unapertured paraxial ABCD optical systems

The propagation property of flattened Gaussian beams (FGBs) is studied based on the Collins formula, and analytical propagation equations for FGBs with and without an aperture are derived. It is shown that the closed-form expressions for the FGB of order N passing through paraxial ABCD optical systems without an aperture can be written as the combinations of Confluent Hyper-geometric Functions, and that the analytical equations for the FGB of order N passing through apertured paraxial ABCD optical systems may involve Error Functions. The proposed algorithms for the considered beams can save computing time, provide intuitive physical insights, and help to design optical systems. Our results are confirmed and illustrated with numerical examples.     

Spectral changes of vector Gaussian Schell-model beams passing through an aperture lens

On the basis of the polarization matrix and propagation equation of the cross-spectral density matrix, the spectral changes in the focal plane of vector Gaussian Schell-model (GSM) beams focused by an aperture lens are studied, where the influence of correlation and polarizer on the behavior of the spectral switch is stressed. It is found that the critical position u_c, spectral minimum S_min, and transition height Δ of the spectral switch depend on the auto-correlation but do not depend on the cross-correlation of GSM beams if there is no polarizer. However, in the presence of the polarizer u_c, S_min and Δ depend on both auto- and cross-correlations. The polarizer affects the spectral switch of vector GSM beams, whereas it does not affect the spectral switch of scalar GSM beams.     

大粒子对高斯波束散射的数值模拟

基于广义米氏理论，精确的求解了球形粒子对高斯波束和平面波的散射，采用Matlab编程， 改进了计算方法，所能够计算的粒子的尺寸参数已突破80000. 给出了平面波与高斯波入射 时，均匀粒子以及镀层粒子的散射分布，比较了吸收粒子和非吸收粒子散射分布. 关键词： 广义米氏理论 高斯波束 光散射 波束因子     

EchSGB远距离照明条件下的焦开关

推导了复变量双曲余弦平方-高斯光束(EchSGB)被无光阑透镜聚焦后的轴上光强分布公式,在此基础上通过数值计算和分析发现,EchSGB只有在远距离照明条件下才存在焦开关现象.焦点跃变位置随光束参数和对应高斯光束的菲涅尔数不同而变化,得到了EchSGB在平顶情形下产生焦开关的相对入射距离为11.13,表明在远距离照明和无光阑透镜精密调焦时,对于EchSGB要考虑焦开关现象的影响.