BeC，BeC2分子的结构与势能函数

应用密度泛函B3P86/aug-cc-pvtz方法对BeC(X )进行了理论计算,得到BeC分子基态的平衡核间距为0.1666 nm,离解能为2.3185eV,与其它理论结果符合得非常好,并进一步计算了谐振频率为917.9114 cm-1,得到该分子的Murrell-Sorbie势能函数。用QCISD/6-311++G（3df,3pd）方法优化出BeC2(X1A1)分子的稳定构型为C2V,其平衡核间距 =0.1615 nm、 ,并计算了离解能、力常数及谐振频率。在推导BeC2的离解极限基础上,应用多体展式理论方法,推导出基态BeC2分子的解析势能函数,该势能面准确呈现出BeC2`(X1A1)分子基态的结构特征和能量变化。     

BeC，BeC2分子的结构与势能函数

应用密度泛函B3P86/aug-cc-pvtz方法对BeC(X )进行了理论计算,得到BeC分子基态的平衡核间距为0.1666 nm,离解能为2.3185eV,与其它理论结果符合得非常好,并进一步计算了谐振频率为917.9114 cm-1,得到该分子的Murrell-Sorbie势能函数。用QCISD/6-311++G（3df,3pd）方法优化出BeC2(X1A1)分子的稳定构型为C2V,其平衡核间距 =0.1615 nm、 ,并计算了离解能、力常数及谐振频率。在推导BeC2的离解极限基础上,应用多体展式理论方法,推导出基态BeC2分子的解析势能函数,该势能面准确呈现出BeC2`(X1A1)分子基态的结构特征和能量变化。     

SiF2基态分子的结构与势能函数

运用Gaussian03软件包,采用密度泛函理论中的B3P86 方法,结合6-311++G**(3df,3pd)基组对基态SiF2分子的平衡电子结构和谐振频率进行了优化计算,得到了其稳定结构为C2v构型.SiF2基态电子态为X1A1,平衡核间距RSi-F=0.1061nm,键角αF-Si-F=100.6762°,离解能 De=13.8eV.应用多体项展式理论推导了基态SiF2分子的解析势能函数,其等值势能图准确地再现了SiF2分子的平衡构型特征和能量变化.     

HNO分子基态的结构与解析势能函数研究

应用群论及原子分子反应静力学的方法, 导出了HNO分子基态电子态和合理的离解极限.利用优选出的密度泛函理论B3LYP方法结合6-311G **优化计算了HNO分子基态的平衡结构和谐振频率.计算结果表明基态HNO分子稳定态为C_S构型,电子组态为X¹A',平衡核间距分别为R_H-N=0.1065 nm,R_N-O=0.1200 nm,键角∠H-N-O=108.60°,离解能D_e=15.379 eV.基态简正振动频率分别为:弯曲振动频率ν₁=1575.6351 cm^-1,对称伸缩振动频率ν₂=1673.2890 cm^-1,反对称伸缩振动频率ν₃=2837.7856 cm^-1.在此基础上,应用多体项展式理论导出了基态HNO分子的全空间解析势能函数,该势能函数等值势能图准确再现了HNO分子平衡结构和离解能. 关键词： 势能函数 光谱常数 密度泛函方法     

GaN和GaN2分子基态的结构和解析势能函数

本文利用密度泛函方法,优化了CaN2基态(X2B2)的几何平衡结构,其对称性属于C2v,它的键角、平衡核间距和离解能分别为26.428°,0.2526 nm和9.574 eV.基于量子化学计算得出GaN和GaN2基电子态及其离解极限之后,利用计算数据和最小二乘法得到了GaN的M-S解析势能函数,并计算出各态的谐振频率、力常数和光谱数据.利用多体项展式理论首次得到了GaN2基态的解析势能函数,它准确表达了GaN2的平衡几何结构,在此基础上讨论了Ga N2和N GaN反应系统的反应动力学.     

Si_3分子基态(X~1A_1)的结构与分析势能函数

应用群论及原子分子反应静力学方法推导Si分子的电子态及其离解极限,在B3P86/CC-PVTZ水平上,对Si3分子基态进行优化计算,得出Si3基态的单重态能量最低,其稳定构性为的C2V构型,平衡核间距Re=0.2176nm、∠213=79.7°,能量为-869.2057a.u..同时计算出基态的简正振动频率:对称伸缩振动频率ν(B2)=547.6446cm-1,弯曲振动频率ν(A1)=185.6100cm-1和反对称伸缩振动频率ν(A1)=559.6090cm-1.在此基础上,使用多体项展式理论方法,导出了基态Si3分子的全空间解析势能函数,该势能函数准确再现了Si3(C2V)平衡结构.     

PdH、PdH2分子的结构与势能函数

用相对论有效原子实势(SDD)和密度泛函(B3LYP)方法对PdH和PdH2体系的结构进行了优化,计算表明:PdH分子的几何构型为C∞v,其基态为X2∑+态,键长R=0.154 11 nm,离解能为De=2.511 0eV,谐振频率ωe=2 156.226 9 cm-1,并拟合得到Murrell-Sorbie势能函数;PdH2分子稳态为C2y构型,电子组态为1A1,平衡核间距RPdH=0.151 73 nm,键角∠HPdH=72.373 3°,基态简正振动频率:对称伸缩振动频率v1(b2)=2 104.369 6 cm-1、弯曲振动频率v2(a1)=528.742 6 cm-1、反对称伸缩振动频率v3(a1)=2 208.649 0 cm-1,离解能De=5.318 56 eV.在此基础上,用Murrell-Sorbie函数和多体展式理论导出PdH(C∞v,X2∑+)、PdH2(C2v,1A1)分子的解析势能函数.其等值势能面图准确地再现了PdH2分子的结构特征和离解能,由此讨论了Pd+H2分子反应的势能面静态特征.     

AlO2和Al2O分子的结构与解析势能函数

运用密度泛函理论的B3LYP方法在6-311 G**水平上,对AlO2,Al2O分子的结构进行了优化计算,得到AlO2,Al2O分子的稳定结构都为D∞h.构型.AlO2电子态为X1ПC,平衡核间距RAl-O=0.1661 nm、离解能De=8.9217 eV;Al2O电子态为X1∑,平衡核间距RO-Al=0.1731 nm、离解能De=10.5269 eV.用多体项展式理论推导了基态AlO2和Al2O分子的解析势能函数,其等值势能图准确再现了基态AlO2和Al2O分子的结构特征及势阱深度与位置.     

Mg2Ni分子的结构和势能函数

采用密度泛函B3LYP方法在6-311+g(d,p)基组水平上对MgNi、Mg2和Mg2Ni分子的各种可能的结构进行优化,得到了它们的几何构型、平衡核间距、离解能和谐振频率.采用最小二乘法拟合MgNi和Mg2分子的Murrell-Sorbie势能函数,在此基础上导出光谱数据和力常数.通过多体项展式理论导出Mg2Ni分子的解析势能函数,并绘出了Mg2Ni分子的等值势能面,其等值势能面正确地反应了基态Mg2Ni分子的平衡构型特征.     

TiO基态 (X 3 Δr) 的势能函数与光谱常数

应用群论及原子分子反应静力学方法推导了TiO分子基态(X³Δ_r)的离解极限.采用不同的计算方法,包括密度泛函B3LYP,B3P86,BP86,B3PW91和MP2,MP4方法,结合不同基组计算了TiO分子基态的平衡核间距、能量和振动频率.研究表明,使用B3LYP方法,对O原子使用6-311+G基组,Ti原子使用6-311+ +G^**基组时计算得到的平衡几何结构、分子离解能和谐振频率与实验值符合得最好.使用优选出的方法和基组对T 关键词： TiO 势能函数 光谱常数 密度泛函理论     

白光和红绿蓝光LED可调光源研制

为了提高LED光源色温和亮度的调节精度和准确度,结合色温由低向高变化时光色所呈现的渐变特点,提出了一种低色温白光LED灯珠、高色温白光LED灯珠加红绿蓝光LED灯珠补偿式调光的方法.将色温分成三个部分进行调节,每个部分选用不同的LED灯珠组合来进行调光.实验结果表明:不同组合情况下的LED光源的初始输出色温相对于目标值的偏差范围在1％以内;亮度可以在保证色温不变的情况下独立进行调节,初始输出值与目标值的偏差范围在1％以内;经过微调之后可以达到目标值;达到了色温和亮度独立调节的要求;光源发光稳定,不会因为长时间工作而影响调节精度.     

Visualization and interferometry for cylindrical and spherical sample tomography and profilometry

A technique combining image processing and laser interferometry for visualizing and detecting the deformation of transparent cylindrical and spherical sample is proposed. This deformation includes geometric deformation such as volume transition in profilometry and physical deformation such as refractive index change in tomography. Phase contour lines are used for quantitative analysis and graphical representation of the deformation. This method allows us to visually detect the spatial variation of the deformation field and to evaluate the test quality such as misalignment of optical system. A theoretical analysis using phase contour map to characterize the deformation field is described in detail. A method using phase contour map to qualify the interferometric test is proposed. Analysis of test examples is carried out. Suggestions on using phase contour line method to ameliorate test system design are finally discussed.     

Quantum and Classical Disparity and Accord

Discrepancies and accords between quantum (QM) and classical mechanics (CM) related to expectation values and periods are generally found for both the harmonic oscillator (SHO) and a free particle in a box (FPB), which may apply generally. These indicate non-locality is expected throughout QM. The FPB energy states violate the Correspondence Principle. Previously unexpected accords are found and proven that 〈x ²〉 _CM =〈x ²〉 _QM and τ _CM =τ _QMb (beat period i.e. beats between the phases for adjoining energy states) for the SHO for all quantum numbers, n. However, for the FPB the beat periods differ at small n. It is shown that a particle’s velocity in an infinite square well varies, no matter how wide the box, nor how far the particle is from the walls. The quantum free particle variances share an indirect commonality with the Aharonov-Bohm and Aharonov-Casher effects in that there is a quantum action in the absence of a force. The concept of an “Expectation Value over a Partial Well Width” is introduced. This paper raises the question as to whether these inconsistencies are undetectable, or can be empirically ascertained. These inherent variances may need to be fixed, or nature is manifestly more non-classical than expected.     

黑克、布劳、及伯曼-温采尔代数的诱导及分导系数和量子经典李代数的耦合与重新耦合系数

本文总结了计算黑克、布劳、及伯曼 温采尔代数在各种工数链下诱导及分导系数的线性方程方法(LEM)。特别强调了关于A,B,C,D型李代数及其量子情形与其中心代数之间的舒尔 魏尔 布劳双关性关系。这一关系使我们能够利用相应中心代数的诱导及分导系数计算出经典李代数及其量子情形的耦合与重新耦合系数。讨论了从该方法得到B,C,D型李代数不可约表示克罗内克积分解的应用。基于LEM还得到了处理对应于置换群CG系列问题的黑克代数张量积的方法。     

Rapid and flexible laser marking and engraving of tilted and curved surfaces

We present a novel method for rapid and flexible laser marking and engraving of tilted, curved and freeform work-piece surfaces. The method is based on integrating a three-dimensional (3D) laser measurement system into a 3D laser marking system. We use the same laser source and optics for measurement and processing with a minimum of additional hardware components. A low power CW laser regime is used to measure the 3D shape of a work-piece surface while a high-peak power-pulsed laser regime is used for processing. The acquired 3D surface data are used to determine the 3D trajectory of the processing beam focus. Neither the 3D shape of the work-piece nor its orientation needs to be known in advance as long as the processed surface lies within the working range of the 3D laser processing system. This eliminates the need for exact work-piece positioning before processing and substantially improves processing flexibility (allowing, e.g. variations in work-piece shape or/and orientation from mark to mark). This paper discusses key issues concerning an implementation of the method and presents typical examples of markings and engravings, which demonstrate the advantages of the method with respect to the existing industrial 2D and 3D laser marking and engraving methods. The method can also be applied to flexible laser structuring and microprocessing of curved surfaces.     

Spectroscopy and Photophysics of Iso- and Alloxazines: Experimental and Theoretical Study

We present a systematic study of the effect of methyl substitution on iso- and alloxazines in acetonitrile solutions. Substitution patterns have profound effects on both spectral and photophysical properties, with fluorescence quantum yields varying by more than an order of magnitude. TD-DFT calculation were used for the first time to correlate electronic structure changes with the substitution patterns, with good agreement between calculated and theoretical band positions and oscillator strengths. Both n-pi* and pi-pi* states in these compounds are predicted, with the oscillator strengths indicating that only the pi-pi* states should be observable in the absorption spectra. Substitution patterns are shown to be responsible for energy order inversion between these states.     

Nano and micro-scale fluid and plasma dynamics: present and future applications

In this letter, we illustrate the importance of fluid dynamics research by considering two particular areas of study: nano- and micro-scale fluid and plasma dynamics. We show how improved scientific knowledge of nano- and micro-fluid dynamics can significantly enhance our future. Application is also discussed regarding environmental aspects.     

Geometry and Elasticity of Strips and Flowers

We solve several problems that involve imposing metrics on surfaces. The problem of a strip with a linear metric gradient is formulated in terms of a Lagrangian similar to those used for spin systems. We are able to show that the low energy state of long strips is a twisted helical state like a telephone cord. We then extend the techniques used in this solution to two–dimensional sheets with more general metrics. We find evolution equations and show that when they are not singular, a surface is determined by knowledge of its metric, and the shape of the surface along one line. Finally, we provide numerical evidence by minimizing a suitable energy functional that once these evolution equations become singular, either the surface is not differentiable, or else the metric deviates from the target metric.     

激光跟瞄仿真系统及两种跟瞄方法

基于OpenGL和大气传输光学分析的3维全数字仿真是激光跟瞄系统的重要研究手段。为提高跟踪和瞄准精度,从激光跟瞄仿真系统整体出发,研究了目标成像中的投影变换、成像与跟踪的关系、高精度跟踪现有算法的控制过程仿真等内容,并提出了基于大视口、目标大气传输图像序列的跟瞄仿真技术。说明了仿真系统中跟瞄精度分析的特点。就某仿真场景,设计了"头部顶点"和"两点提取"两种跟瞄方法,在不同大气湍流条件下得到了它们的跟瞄精度,说明应用该激光跟瞄仿真系统,能够预先设计、测试和验证一些跟瞄方法,帮助进行算法分析和改进,从而提高工作效率和节约成本。