对氯苯腈的双色共振双光子电离和质量分辨阈值电离光谱

本文利用双色共振双光子电离和质量分辨阈值电离光谱技术,研究了对氯苯腈分子第一电子激发态S₁和离子基态D₀的振动特征,确定了对氯苯腈分子S₁←S₀电子跃迁的激发能为35818±2 cm^–1,精确的绝热电离能为76846±5 cm^–1.对氯苯腈分子³⁵Cl和³⁷Cl两种同位素有相同的激发能和电离能以及相似的振动特征.采用高精度密度泛函方法,计算了对氯苯腈分子在中性基态S₀、第一电子激发态S₁、离子基态D₀的结构参数和振动频率,分析了电子激发和电离过程中对氯苯腈分子结构和振动频率的变化,并对激发态和离子基态的振动光谱进行了归属,振动光谱上的活性振动大多数是苯环平面内的弯曲振动.通过比较对氯苯酚、对氯苯胺、对氯苯甲醚、对氯苯腈与苯酚、苯胺、苯甲醚、苯腈分子的跃迁能,分析了取代基Cl原子与苯环之间的相互作用及其对分子跃迁能的影响.     

五氟吡啶激发态非绝热弛豫过程中的分子结构

利用量子化学计算研究了五氟吡啶分子的激发态非绝热弛豫路径中一些关键点的分子结构和能量.计算确定了五氟吡啶分子基态及两个最低激发态的结构和相应电子态的垂直和绝热激发能,其中基态是具有C_2v对称性的平面结构,而激发态结构为平面外畸变的半船型结构.同时确定了3个锥形交叉S₂/S₁, S₁/S₀, S₂/S₀的拓扑结构和能量.在分支空间中,锥形交叉S₂/S₁, S₁/S₀, S₂/S₀的结构都是尖峰不对称结构,分别为船型、半船型和椅式结构,其能量分别为6.39, 5.16和8.51 eV.计算结果表明五氟吡啶分子的非辐射弛豫主要是S₂态上的波包经锥形交叉S₂/S₁快速内转换到S₁态,再通过S₁/S     

非简谐振动对石墨烯杨氏模量与声子频率的影响

在哈里森键联轨道法框架下, 考虑到原子的短程相互作用和原子的非简谐振动, 应用固体物理理论和方法, 得到了石墨烯的力常数、杨氏模量、扭曲模量、泊松系数以及声子频率随温度的变化关系, 探讨了非简谐振动对它们的影响. 结果表明: 1)杨氏模量与声子频率等随温度变化并遵从一定的规律, 其中力常数、杨氏模量、扭曲模量随温度升高而增大, 但变化较小; 声子频率随温度升高而增大但变化较快; 泊松系数随温度升高而较快地减小; 2)石墨烯原子具有沿键长方向的纵振动和垂直键长方向的横振动, 但以纵振动为主, 纵振动的非简谐效应远大于横振动, 横振动的简谐系数ε₀' 和第二非谐系数ε₂' 均小于纵振动的相应值ε₀,ε₂; 比值为ε₀/ε₀' ≈ 8.477,ε₂/ε₂' ≈ 156; 3)若不考虑非简谐振动项, 则石墨烯的力常数、杨氏模量和扭曲模量、泊松系数、声子频率均为常量, 与实验不符合; 同时考虑到原子的第一、二非简谐振动项后, 它们均随温度升高而变化, 而且温度愈高, 原子振动的非简谐效应愈显著. 本文的结果与文献的实验结果符合较好.     

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     

溴乙烷分子的质量分辨阈值光谱

利用单色双光子(1C2P)技术得到了高精度的溴乙烷分子的质量分辨阈值(MATI)光谱，精确给出了溴乙烷分子的绝热电离势和离子振动频率.从中性基态到离子基态两个自旋-轨道分量X₁ ²E_1/2和X₂ ²E_1/2的绝热电离势分别为83097±3 cm^-1和85452±3 cm^-1，离子基态两个自旋-轨道分量的间隔为2355±6 cm^-1，这些值与文献报道值符合得较好，且精度更高.溴乙烷分子的单色双光子质量分辨阈值光谱展现出丰富的振动结构，这是在溴乙烷分子相继吸收两个光子的过程中波包在解离态势能面上演化的结果.以已有的离子振动谱标识为参考，以中性分子的振动频率为基础，标识了溴乙烷分子的质量分辨阈值光谱，发现观测到的振动模几乎都和溴乙烷分子的解离运动有关，其中还包括一些非全对称模. 关键词： 质量分辨阈值光谱 振动模 单色双光子零动能光谱技术 溴乙烷     

Ar-D2O复合物在D2O弯曲振动模附近的新振转子带

稀有气体原子和水分子组成的范德瓦耳斯复合物是研究水和其他原子分子之间相互作用的典型模型.本文利用中红外连续外腔量子级联激光器结合脉冲超声分子束吸收光谱技术,在D₂O弯曲振动带(v₂=1←0)附近测量了Ar-D₂O复合物4个新的振动转动子带.基于赝双原子分子有效哈密顿量,本文对测量到的振动转动谱线和前人报道的下能级所涉及的纯转动谱线进行了最小二乘法全局拟合,得到了包括振动子能级能量、转动常数和离心畸变常数等在内的精确的基态和激发态分子参数.Ar-D₂O的D₂O弯曲振动激发的振动带头被精确确定为1177.92144 (32) cm^-1,该值比D₂O单体的带头红移了约0.458 cm^-1.将从实验得到的振动子能级能量与基于四维势能面的理论计算结果进行了比较,检验了理论计算方法的精度.     

OH分子基态（X2Π）的结构与势能函数

采用密度泛函理论的B3LYP方法和二次组态相互作用(QCISD(T))方法优化计算了OH分子基态(X²Π)的平衡结构、振动频率和离解能.根据原子分子反应静力学原理，导出了OH分子基态(X²Π)的合理离解极限，采用最小二乘法拟合Murrell-Sorbie函数得到了相应的势能函数和与该基态相对应的光谱常数(B_e，α_e，ω_e和ω_eχ_e)，计算结果与实验数据符合得相当好. 关键词： OH分子 2Π)')" href="#">基态(X²Π) 势能函数     

用激光扫描法演示简谐振动图像

针对传统探究简谐振动图像的实验存在的不足,重新设计了实验装置,该装置利用半导体激光为光源,巧妙地将竖直方向的简谐振动和水平方的往复运动进行合成得到了简谐振动图像。通过观察屏幕上光点振动展开后形成的正弦(或余弦)曲线的全过程,可方便学生更好地理解简谐振动图像的形成原理。     

超冷(36D5/2+6S1/2)里德伯分子的制备及其电偶极矩的测量

里德伯-基态分子由一个里德伯原子和一个基态原子组成,束缚机制是里德伯电子与基态原子的低能电子散射相互作用.理论上,通过低能电子散射Fermi赝势模型,数值计算了铯(36D_5/2+6S_1/2)里德伯-基态分子的绝热势能曲线,提取了里德伯分子的束缚能和平衡核间距等光谱参数.实验上,利用双光子光缔合技术成功制备了散射三重态(^T∑,Triplet)和散射单重态-三重态混合(^S,T∑,Mixed)形成的里德伯-基态分子,获得了里德伯分子的光缔合光谱,测量的势阱深度与理论计算结果相吻合.另外,以散射三重态为例,分析了里德伯分子的光缔合光谱在外加电场中的展宽现象,获得其平均永久电偶极矩|d|为(12.10±1.65) Debye ((4.76±0.65)ea₀),与理论计算结果保持一致.该研究为实验上制备D态里德伯-基态分子提供了可行的实验方案,对理解里德伯分子的光谱特性具有重要意义.     

对称非线性弹簧振子的周期特性

通过计算机编程(Quick Basic)描绘对称非线性弹簧振子振动的特性曲线,使难懂的物理过程变得直观、形象。对称非线性弹簧振子的振动是一种周期性振动,但不是严格的简谐振动,其振动周期随非线性系数、振幅的变化而偏离简谐振动的周期。     

Analysis of nonlinear steady state vibration of a multi-degree-of-freedom system using component mode synthesis method

In this paper, an analytical approach for nonlinear forced vibration of a multi-degree-of-freedom system is proposed using the component mode synthesis method. The whole system is divided into some components and a nonlinear modal equation of each component is derived using the free-interface vibration modes. The modal equations of all components and the conjunction conditions are solved simultaneously, and then the modal responses of components are derived. Finally, the dynamic responses of the whole system can be obtained. The degrees of freedom of modal equations can be reduced when the lower vibration modes are only adopted in each component. As a numerical example, a nine-degree-of-freedom system is considered, in which all spring have cubic type nonlinearity. As a result, it is shown that when there are no rigid modes in components, the compliance by the proposed method agrees very well with the exact one even if the lower vibration modes of components are only adopted. The other hand, in the case with rigid modes in components, the compliance has a little error compared with the exact result. It is recognized that the method proposed is very effective in the case without rigid modes in components for the actual application.     

Low-frequency harmonic vibration analysis with temporal speckle pattern interferometry

In this paper, the time sequence phase method (TSPM) has been applied to measure the displacement caused by low-frequency vibration in temporal speckle pattern interferometry (TSPI). The principle is that by capturing the temporal speckle patterns related to the object vibration, the whole-field displacement responses (amplitude and phase) of the vibrating object can be calculated through scanning these fluctuations. Thus, quantitative measurement can be carried out using a conventional ESPI system without a camera synchronized to the object vibration or a phase shifting system. The elaboration on the method is given and experimental results are presented.     

基于ABAQUS的微细电火花超声振动主轴仿真研究

微细电火花技术凭借自身的特点和优势,在航空航天、医疗器械等领域发挥着重要的作用.超声振动辅助电火花加工在传统电火花加工中引入超声振动,加工精度和加工效率明显提高.作为核心部件,超声振动主轴的设计尤为重要.但传统设计过程,大大延长了研发周期和增加了成本,因此,采用仿真方式进行研究具有重要的意义.该文对设计的微细电火花超声...     

Nonlinear vibration of a double-walled carbon nanotube embedded in a polymer matrix

In the current work, the nonlinear vibration of an embedded double-walled carbon nanotube (DWCNT) aroused by nonlinear van der Waals (vdW) interaction forces from both surrounding medium and adjacent tubes is studied. Using both Euler–Bernoulli and Timoshenko beam models, the relation between deflection amplitudes and resonant frequencies of the DWCNT is derived through harmonic balance method. It is found that the nonlinear vdW forces from the surrounding medium result in noncoaxial vibration of the embedded DWCNT. The noncoaxial vibration includes both uni-directional and bi-directional vibration modes. It is found that the surrounding matrix has more prominent effect on the uni-directional vibration in comparison to the bi-directional vibration. The axial load effect on the vibrational behavior of the embedded DWCNT is also discussed. Due to the influence of the surrounding polymer, the prediction on the resonant frequencies of embedded CNTs is quite different from that for free-standing CNTs. A softening behavior for the deflection amplitude-resonant frequency relation is observed for the first time in the bi-directional vibration of the embedded DWCNT, which can only be obtained using the Timoshenko beam theory.     

The ⋆-value equation and Wigner distributions in noncommutative Heisenberg algebras

We consider the quantum mechanical equivalence of the Seiberg-Witten map in the context of the Weyl-Wigner-Groenewold-Moyal phase-space formalism in order to construct a quantum mechanics over noncommutative Heisenberg algebras. The formalism is then applied to the exactly soluble Landau and harmonic oscillator problems in the 2-dimensional noncommutative phase-space plane, in order to derive their correct energy spectra and corresponding Wigner distributions. We compare our results with others that have previously appeared in the literature.Dedicated to Mike Ryan on his sixtieth birthday, who as a scientist always understood that it is nice to be good, but that it is better to be nice.     

超声造影剂研究进展

本文综述超声造影剂的现状及新进展，在简要介绍造影剂物理原理的基础上，对超声造影剂在医学超声领域尤其是低速血流测量与组织灌注成像中的应用进行了总结与讨论，并介绍了用于实验研究和第二期临床试验的国际上最新的超声造影剂的特点，制备技术与评价方法。     

A new formula to calculate Franck-Condon factors for displaced and distorted harmonic oscillators

A new formula has been derived to calculate Franck-Condon factors for two harmonic oscillators with different equilibrium positions and different vibrational frequencies. The derivation is simple and straightforward, and a new expression for calculating the matrix element 〈v|xⁿ|v′〉 has also been derived.     

Imaging through a bundle of square cross-section fibers: The dependence of image contrast on the bundle parameters

A very simple formula for the image contrast dependence on the parameters of the imaging bundle of square cross-section fibers is derived for both ideally insulated and cross-talking fibers.     

Overlaps of deformed and non-deformed harmonic oscillator basis states

A systematic approach for expanding non-deformed harmonic oscillator basis states in terms of deformed ones, and vice versa, is presented. The objective is to provide analytical results for calculating these overlaps (transformation brackets) between deformed and non-deformed basis states in spherical, cylindrical, and Cartesian coordinates. These overlaps can be used for reducing the complexity of different research problems that employ three-dimensional harmonic oscillator basis states, for example as used in coherent state theory and the nuclear shell-model, especially within the context of ab initio symmetry-adapted no-core shell model.