用零相关相位板匀滑散斑的理论研究

对零相关相位板匀滑散斑的特性进行了理论分析和散值计算,结果表明尽管零相关相位板是针对入射场为平面波面而设计的,但在入射场的振幅和相位有一定起伏的情况下,其远场光斑的散斑对比度明显低于采用随机相位板的情形.因而用零盯关相位板匀滑散斑是一种更为有效的方法.     

准零刚度驱动式压电低频振动能量采集方法

如何高效且经济环保地为数以万计的传感器网络节点供电,是物联网快速发展和大范围应用的瓶颈性难题.将振动能转换为电能以实现传感器自供电是物联网传感器网络节点供能的潜在方案.但是,环境振动中低频成分占比较大,而传统振动能量采集方法较难实现低频(<10 Hz)振动能量的高效转化,这限制了振动能量采集技术在物联网领域的大范围应用.文章提出了一种准零刚度驱动式压电振动能量采集装置,可将环境、人体及部分机械设备的低频振动能量高效地转化为电能.首先利用能量法得到压电俘能单元的机电耦合方程,并用谐波平衡法获得系统动力学及电学响应的解析表达式,同时对比了数值解与解析表达式的结果;进一步探究了阻尼比、激励幅值等参数对动力学响应及电学输出的影响.最后加工制备了准零刚度驱动式压电振动能量采集装置样机,搭建了实验平台,测试了系统的动力学响应与电学输出,验证了理论结果的正确性.研究结果显示当频率为2.5 Hz时,准零刚度驱动式压电振动能量采集装置中单个能量转化单元的最大峰值电压达到25 V.文章提出的准零刚度压电能量采集装置有望克服传统共振型压电能量采集装置能量采集频带依赖于能量采集系统固有频率以及多稳态能量...     

北京宏剑讯科软件技术有限公司--国内首家化学软件专卖店

Gaussian 03 是做半经验计算和从头计算使用最广泛的量子化学软件。可以研究：分子能量和结构、过渡态的能量和结构、化学键以及反应能量、分子轨道、偶极矩和多极矩、原子电荷和电势、振动频率、红外和拉曼光谱、NMR、极化率和超极化率、热力学性质、反应路径。计算可以模拟在气相和溶液中的体系,模拟基态和激发态;计算周期边界体系。是研究诸如取代效应、反应机理、势能面和激发态能量的有力工具。     

每一个元素都是左零因子之环

本文引进左(右)零因子环的概念,它们是一类无单位元的环.我们称一个环为左(右)零因子环,如果对于任何 $a \in R$,都有$r_R (a) \neq 0~(l_R(a)\neq 0)$,而称一个环为强左(右)零因子环,如果$r_R(R)\neq 0~(l_R(R)\neq 0)$.Camillo和Nielson称一个环$R$为右有限零化环(简称RFA-环),如果$R$的每一个有限子集都有非零的右零化子.本文给出左零因子环的一些基本例子,探讨强左零因子环和RFA-环的扩张,并给出它们的等价刻画.     

用积分方程方法决定胶粒之间的空耗势

Binary components Ornstein-Zernike integral equation with the concentration of large particle component being set to zero was employed to study the depletion potential behavior between two large neutral colloid particles （modeled as hard spheres）immersed in a sea of small neutral solvent particles. The prediction for the depletion potential behavior compared well with simulation data and experimental data available in the literature. It is found that the Hansen-Verlet one phase criterion,based on the effective one component system with the present depletion potential,for the freezing transition is completely not suitable for the real binary components system. It is disclosed that the unsuitability is due to the volume term of the solid phase and liquid phase which can not be treated selfconsistently in the Hansen-Verlet one phase criterion.     

将SVRT模型应用到单原子多原子反应F+CH2 D2→CH2 D/CHD2 +DF/HF中

The semirigid vibrating rotor target（SVRT）model is applied for the reaction F+CH2D2→CH2D/CHD2+DF/HF. The time-dependent wave packet approach is also used in the calculation. Reaction probabilities,crosssections,and rate constants are calculated for the title reaction from the ground state of the reagent on the modified J1（MJ1）potential energy surface（PES）for both channels. Numerical calculation shows the oscillatory structures in the energy dependence of the calculated reaction probability. Those structures are generally associated with broad dynamical resonances. They are smooth in the energy dependence of integral cross-sections due to summation over partial waves. The calculated rate constants are in good agreement with the experimental measurement.     

ClONO2异构化反应和分解反应的理论研究

The potential energy surface for the decomposition and isomerization of Chlorine Nitrate（ClONO2）is calculated using the G3 theory. Geometries of related species are optimized at the MP2（ full）/6-31+G（d）and B3LYP/6-31+G（d）level. Vibrational frequencies and IR intensities of ClONO2 have been calculated at the same level. Obtained geometries and vibrational frequencies as well as IR intensities for ClONO2 are in good agreement with experimental values. A new stable stereoisomer is verified by CCSD（T）and QCISD（T）methods at 6-311G （d）basis set. Calculated geometries using above methods for this stereoisomer are in accord with each other. The calculated reaction heat of ClONO2 are also in good agreement with the available data in the literature. Among these reactions of ClONO2,the stereoisomer reaction is the hardest one. The barrier height for this reaction is 481.52 kJ/mol relative to ClONO2 and the reaction is endothermic by 299.85 kJ/mol. On the other hand,among these unimolecular reactions of ClONO2,the decomposition reaction of NO2+ClO is the easiest one. These results indicate that ClONO2 is very stable.     

氟代苯阳离子的理论研究

用B3LYP方法及6-311G(d,p)和6-311 G(d,p)基组,对十二种氟代苯阳离子做了理论研究,优化了它们的电子基态的结构,计算了对应分子的垂直电离势(VIP)和绝热电离势(AIP)．依据Jahn．Teller理论,计算确定了1,3,5-C6H3F^ 3和C6F^ 6离子分别具有C2v(2↑B)和D2h(2↑B2g)结构(对应分子分别为D3h和D6h结构)．其余十个离子的构型的对称点群与对应分子相同,但构型参数值有明显差别．自然布居分析计算表明这些离子的正电荷主要分布在与F原子相连的C原子和各H原子上．B3LYP／6-311 G(d,p)级别上计算的各氟代苯分子的VIP和AIP值和实验值符合得很好．     

氧原子在Mo低指数表面及(211)高指数面上的吸附和振动

应用原子和表面簇合物相互作用的5参数Morse势方法(5-MP)对O-Mo低指数表面体系及(211)高指数面体系进行了系统的研究,并获得了全部临界点特性,如吸附位、吸附几何、结合能、正则振动频率等,计算结果表明：在Mo(100)面,O原子吸附在四重洞位,随着覆盖度增加,(100)面发生缺行重构,膺式三重位为稳定吸附位;在Mo(110),(111)及(211)面,O原子均趋向于吸附在膺式三重位．     

V+20离子的能量和偶极振子强度

用全实加关联方法计算了类锂V+20离子 1s2nl(l=s,p, d;n≤9) 态的电离势和精细结构.依据单通道量子亏损理论, 确定了这三个Rydberg系列的量子数亏损.用这些作为能量的缓变函数的量子亏损,可以实现对任意高激发态(n≥10)的能量的可靠预言.用在计算能量过程中确定的波函数,计算了V+20离子1s22s-1s2np及1s22p-1s2nd (n≤9)跃迁的振子强度.将这些分立态振子强度与单通道量子亏损理论相结合,得到在电离域附近束缚态间的偶极跃迁振子强度以及束缚态-连续态跃迁的振子强度密度,从而将V+20离子的这一重要光谱特性的理论预言外推到整个能域.