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.     

场景轮廓的动态规划立体匹配算法

立体匹配算法是三维重建的关键步骤。由于实际场景中经常存在大片灰度相近的区域,稠密三维重建存在计算时间长、实时性差的问题。采用了场景的轮廓来重建场景的方法。基于场景中相邻点之间的视差应当是连续的假设,解决了轮廓在匹配时存在的"噪点"的问题,利用动态规划法对轮廓上各个点的视差进行约束以及求解最优解。由于提取轮廓后需要匹配的点数大为减少,用时可减少为原来的10%,得到与场景一致的轮廓视差图。     

切变模量和转动惯量实验的改进

设计了一种基于垂直轴定理的新型吊钩,对切变模量和转动惯量实验进行了改进,使之成为既可测定金属丝切变模量和环、柱等刚体的转动惯量,又可验证反映转动惯量重要性质的平行轴定理及垂直轴定理的多功能实验仪.     

气垫导轨在刚体转动惯量测定实验中的应用

本文介绍了一种测量刚体转动惯量的新方法。即把气垫导轨和刚体转动仪结合起来来测量刚体的转动惯量,使传统的气垫导轨实验和刚体转动惯量测定实验得以更新,提高了实验测量的精度,拓展了实验内容。     

一维光学格子孤子的传输特性及控制研究

利用解析和数值方法研究了在具有横向折射率周期性调制的克尔型非线性介质中光学格子孤子的传输，得到了孤子参数的演化方程以及格子孤子的形成和稳定传输的条件.结果表明：当光束的入射角小于某临界角度时，光束可被类似波导形式的路径俘获而稳定传输，该临界角随折射率调制周期、调制深度的增加而增大，且光束越窄临界值越大.此外，线性空间啁啾虽然对光束传输的中心位置没有任何影响，但会导致光束发散从而破坏格子孤子的形成和稳定传输，对此提出了采用特定功率取值来补偿啁啾作用从而形成格子孤子的方案. 关键词： 光孤子 光学格子 光传输 矩方法     

B_2分子A~3∑_u~--X~3∑_g~-带系振子强度的理论计算

选用STO-4G双的扩展基组,用MCSCF方法计算B_2分子的分子轨道,根据不同电子态的不同对称性组成不同对称性的组态空间,用CI计算得到B_2分子基态(X~∑_g~-)和第一激发态(A~8∑)的波函数,在偶极近似下计算了B_2分子A~3∑-X~3∑带系的振予强度,其值为0.00124。     

On Default Priors for Robust Bayesian Estimation with Divergences

This paper presents objective priors for robust Bayesian estimation against outliers based on divergences. The minimum γ-divergence estimator is well-known to work well in estimation against heavy contamination. The robust Bayesian methods by using quasi-posterior distributions based on divergences have been also proposed in recent years. In the objective Bayesian framework, the selection of default prior distributions under such quasi-posterior distributions is an important problem. In this study, we provide some properties of reference and moment matching priors under the quasi-posterior distribution based on the γ-divergence. In particular, we show that the proposed priors are approximately robust under the condition on the contamination distribution without assuming any conditions on the contamination ratio. Some simulation studies are also presented.     

Molecular properties with dual basis set methods

The dual basis set approach has proven to be very successful for accurately estimating total energies with large basis sets. This study extends the applications of this technique to the calculation of molecular properties, including energy derivatives with respect to nuclear positions and to an external electric field. All energy derivatives have been calculated numerically via finite-differences. Molecular gradients and Hessians as well as dipole moments and polarizabilites have been calculated at the HF and MP2 levels using two alternative versions of the dual basis set method. The accuracy of these approaches is discussed in the context of quality of basis sets used in calculations. It is shown that even quite poor results obtained with the 6-311G basis set are significantly improved in dual basis set calculations with the 6-311G(d,p) and 6-311G(3df,3dp) basis sets.     

On the interaction of the Dirac oscillator with the Aharonov–Casher system in topological defect backgrounds

In this paper, we study the influence of the Aharonov–Casher effect [Y. Aharonov, A. Casher, Phys. Rev. Lett. 53 (1984) 319] on the Dirac oscillator in three different scenarios of general relativity: the Minkowski spacetime, the cosmic string spacetime and the cosmic dislocation spacetime. In this way, we solve the Dirac equation and obtain the energy levels for bound states and the Dirac spinors for positive-energy solutions. We show that the relativistic energy levels depend on the Aharonov–Casher geometric phase. We also discuss the influence of curvature and torsion on the relativistic energy levels and the Dirac spinors due to the topology of the cosmic string and cosmic dislocation spacetimes.     

LCAO-MO Calculation of Dipole Transition Moment of Some First-Row Transition Metal Tetroxy Anions

Abstract

Recently very encouraging results of semiempirical parameteric calculation of dipole transition moments of the lowest energy t₁ ? 2e (¹A₁ - ¹T₂) transition of permanganate and chromate ions have been reported. In the case of vanadate ion, which is isoelectronic with the permanganate and chromate ion, no such study of spectral intensities appears to have been reported so far. A parameteric calculation in terms of a single parameter β, the ligand mixing coefficient using Richardson's orbitals⁴ and both dipole velocity and dipole length operators have been reported in the present paper.