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.     

Molecular vibrations in a gradient extremal path

Summary The calculation of vibrational states using a gradient extremal path is discussed. Gradient extremal paths are defined by local criteria, which lead to stable solutions. This has certain advantages in comparison with a steepest-descent path, which is often difficult to determine accurately. For cases where a reaction path formalism is applicable, a path based on the gradient extremal concept gives results in close agreement with those obtained using traditional steepest-descent methods. We present algorithms for carrying out such calculations and also give some numerical results.     

邻近C-H键对中心金属原子的配位作用—[Fe(PH3)3(C8H13)]+的定域分子轨道研究

采用INDO方法计算了{Fe[P(OMe)_3]_3(C_8H_(13))}~+的简化离子[Fe(PH_3)_3(C_8H_(13))]~+,将正则分子轨道用Edmiston-Ruedenberg定域化方法变换为定域分子轨道,结果表明:在对应C_1-H_(1A)键的定域分子轨道中,明显包含有铁原子轨道成分(7.8％),Fe-H_(1A)和Fe—C_1键级分别为0.190和0.302。指出C_1-H_(1A)键是以一对成键σ电子配位到铁原子上的。C_8H_(13)环以包含三个碳原子的η~4—共轭体系与铁原子相互作用。铁以二价(d~6-Fe(Ⅱ)的形式存在于该离子中。C_1-H_(1A)键的配位满足了文献[15]提出的Fe(Ⅱ)的共价12价。     

空间机器人组装超大型结构的动力学分析北大核心CSCD

超大型航天结构具有超大柔性、超低固有频率的特点,空间机器人在轨组装时应尽可能避免激起超大型结构的柔性振动.空间机器人组装超大型结构模块的过程分成抓捕阶段、位姿调整与稳定阶段、安装阶段和爬行阶段.通过对安装阶段的动力学与控制研究,提出共线安装的轨迹规划方法,有效避免了柔性结构振动.首先,采用自然坐标法和绝对节点坐标法建立主结构-空间机器人-待组装结构的在轨组装系统动力学模型.然后,将共线安装的要求转化为空间机器人的轨迹规划约束,要求空间机器人质心到主结构/待组装结构的距离保持不变,实现共线安装的轨迹规划.数值仿真表明:提出的组装方法在组装过程中可有效避免超大型结构的横向运动,降低夹持力矩.最后,分析了系统参数对组装过程动力学响应的影响,为超大型航天器的在轨组装提供了参考.     

坐标测量机的空间误差检测及误差修正

如何简单、迅速地获取坐标测量机的机构误差,并对其进行软件修正,是近年来国内外学者研究的一个重要课题。本文研究了三坐标测量机的误差修正理论及用三维检具检测测量机误差的方法,提出了空间球检具晶格移位法误差检测原理和多项式拟合的误差函数获得方法,并将其应用于一台中型的坐标测量机的误差修正中,收到了满意的效果。     

关于二重极限教学的一点注记——与《微积分解题方法与技巧》一书的作者商榷

本文首先对《微积分解题方法与技巧》一书中某题的解法提出质疑;然后研究了三种不同情形下可以得出不同的结果;进而否定了该书的解法;最后指出,被高等数学广泛采用的“极坐标代换法”不能直接用于二重极限,并给出了理论上的解释和证明。     

沪蓉路合高段 50～90km 路基工程地质条件评价

通过地质测绘、路线土质勘查、工程地震等综合研究,对沪蓉高速公路合肥至高河埠段５０～９０ｋｍ路基的工程地质与水文地质条件进行了评价,对场地稳定性和路基稳定性,特别是软土和膨胀土地基等岩土工程问题进行了论证,从而为公路建设提供了科学的依据     

对角度规谐和条件下不存在引力辐射和引力波

证明了在对角度规谐和条件下,在不存在引力辐射和引力波,并对Ｂｏｎｄｉ引力平面波和引以立波进了讨论。     

坐标动量几率相关分布的辛普森法研究

用辛普森法研究了不同体系的粒子在动量空间和坐标空间的几率分布的相关性及坐标和动量的分布宽度之积与宽度内所含几率的关系。     

Milestone of the meridian science──970th anniversary of the Chinese Bronze Statue of Meridian

For more than a thousand years, Chinese people were aware of the transmitted sensations by the application of needles on the body surface. This practice is called acupuncture. Acupuncture had been recorded and transcribed in writings and in drawings, until finally the acupoints were inscribed onto a bronze statue. The bronze statue was called the Meridian Figure. Deeply embodied in the bronze statue is a tripartite confrontation-prism representation of the humans body. This concept was a great scientific achievement in ancient China. The author traces the history of Meridian science described in traditional Chinese medical terms. Then he explores a clear analogy of the meridian pathway (MP) phenomenon. In a model system, by using a simple segmental in vertebrate, certain parallels can be demonstrated with the meridian concept. For example, the author demonstrated a clear correlation rule among the central mechano-sensory channels, and characteristics of positional discrimination in individual nerve cells from different receptive field inputs. The evidence suggests that the MP phenomenon is an objective neurobiological response. To clarify the research objective in this paper, the author suggests that the MP is a bi-directional pathway along which a positional message signal is transmitted. This phenomenon is evoked by physical stimulation, transmitted linearly across the human body segments, and is perceived by the brain. The MP consists of low resistance paths, is connected by the liquid media contained in the apposite membranous structure. At the cellular level, the regulation functions of MP must pass through along this low resistance path. Two aspects of the modern Meridian research are the functional regulation and the mechanism of intercellular liquid modulation at the nanometer level.