Molecular constants of LiCl(X~1Σ~+) and elastic collisions of two ground-state Cl and Li atoms at low and ultralow temperatures

Interaction potentials for LiCl(X 1 Σ +) are constructed by the highly accurate valence internally contracted mul-tireference configuration interaction in combination with a number of large correlation-consistent basis sets,which are used to determine the spectroscopic parameters (D 0,D e,R e,ω e,ω e χ e,B e and α e).The potentials obtained at the basis sets,i.e.,aug-cc-pV5Z-JKFI for Cl and cc-pV5Z for Li,are selected to study the elastic collision properties of Li and Cl atoms at the impact energies from 1.0×10 12 to 1.0×10 4 a.u.The derived total elastic cross sections are very large and almost constant at ultralow temperatures,and their shapes are mainly dominated by the s-partial wave at very low impact energies.Only one shape resonance can be found in the total elastic cross sections over the present collision energy regime,which is rather strong and obviously broadened by the overlap contributions of the abundant resonances coming from various partial waves.Abundant resonances exist for the elastic partial-wave cross sections until l=22 partial waves.The vibrational manifolds of the LiCl(X 1 Σ +) molecule,which are predicted at the present level of theory and the basis sets cc-pV5Z for Li and the aug-cc-pV5Z-JKFI for Cl,should achieve much high accuracy due to the employment of the large correlation-consistent basis sets.     

飞秒脉冲制作啁啾光纤光栅的理论研究

提出了利用一束啁啾飞秒脉冲与另一束非啁啾飞秒脉冲相干制作啁啾光纤光栅的新方法, 并分析了其反射特性, 以及光栅结构与啁啾系数的关系, 讨论了其作为展宽器的应用, 为设计小型展宽器提供了理论基础.     

一种实用化实时测温系统工作波长优化设计的进一步分析

基于Kirchhoff定律,依照测温系统的各主要技术参数与各主要技术指标(温度分辨力、测温灵敏度、相对测温灵敏度及测温准确度)之间的关系,对利用激光并采用钽酸锂热释电探测器作光电转换器件的实用化实时测温系统的工作波长进行了进一步的优化设计.实验表明,在测温范围400~1200 ℃内,系统的测温误差符合设计要求.     

用CCSD(T)方法计算基态SH和SD的光谱常数(英文)

利用CCSD(T)方法和系列相关一致基cc-pVXZ及aug-cc-pVXZ(X=D,T,Q,5)对SH和SD分子的基态平衡几何,谐振频率和离解能进行了优化计算.利用优选出的CCSD(T)/aug-cc-pV5Z方法对SH和SD的基态进行单点能计算,并将计算结果拟合成了Murrell-Sorbie函数.利用得到的解析势能函数,计算了SH和SD的其余3个光谱常数(ω_ex_e,α_e和B_c),结果表明:除SD的ω_ex_e值外,其余结果均与实验值符合得相当好,但计算得出的ω_ex_e值与推导出的值25.134 cm~(-1)符合得很好.     

GaH(X1Σ+)自由基的光谱常数与分子常数研究

采用内收缩多参考组态相互作用(MRCI)方法和系列相关一致基aug-cc-pVnZ对GaH (X1Σ+)自由基的光谱性质进行了研究. 通过与实验结果的比较, 发现在aug-cc-pV5Z基组、且考虑相对论修正时得到的De, Re和ωe与实验结果较为一致. 在这一基组下对GaH(X1Σ+)自由基的势能曲线进行了计算、并将计算结果拟合成了Murrell-Sorbie函数, 由此得到的光谱常数(ωeχe, αe和 Be)也与实验结果较为相符. 以得到的解析势能函数为基础, 通过求解双原子分子核运动的径向Schrödinger方程, 找到了J = 0时该自由基存在的全部27个振动态. 针对每一振动态, 还计算了它的振动能级、经典转折点、转动惯量和离心畸变常数, 文中的大部分分子常数均属首次报导.     

AsH(X~3∑~-)及AsH_2(X~2B_1)自由基的分子结构与解析势能函数

运用Gaussian 03程序包中的单双迭代三重激发耦合簇理论和相关一致五重基优化了AsH_2的基态结构,并在优化结构的基础上计算了它的离解能和振动频率.结果表明:AsH_2基态的平衡构型具有C_(2v)对称性,键长R_(As-H)=0,1508 nm,键角∠HAsH=91.2231°,离解能D_e(Has-H)=2.8795 eV,振动频率ν_1(α_1)=1013.3361 cm~(-1),ν_2(α_1)=2225.1347 cm~(-1),ν_3(α_1)=2233.7565 cm~(-1).这些结果与实验值较为相符.对H_2的基态使用优选出的cc-pV6Z基组、对AsH的基态使用优选出的cc-pV5Z基组进行平衡几何与谐振频率的计算并进行单点能扫描,且将扫描结果拟合成了Murrell-Sorbie函数.与实验数据及其他理论结果的比较表明,本文关于AsH(X~3∑~-)自由基光谱常数(D_0,D_e,R_e,ω_e,B_e,α_e和ω_eX_e)的计算结果达到了很高的精度并最为完整.采用多体项展式理论导出了AsH_2(C_(2v),X~2B_1)自由基的解析势能函数,其等值势能图准确再现了它的离解能和平衡结构特征.首次报导了AsH_2(C_(2v),X~2B_1)自由基对称伸缩振动等值势能图中存在的两个对称鞍点,对应于反应AsH+H→ABH_2,势垒高度约0.1512×4.184 kJ/mol.

Abstract：

The CCSD(T) theory in combination with the cc-pV5Z basis set is used to determine the equilibrium geometry, dissociation energy and vibrational frequencies of AsH_2 (C_(2v), X~2B_1) radical. By comparison, excellent agreement can be found between the present results and the experiments. The values obtained at present are of 0.1508 ran for the equilibrium bond length R_(As-H), 91.2231° for the bond angle ∠ HASH, 2. 8795 eV for the dissociation energy D_e (HAs-H) and 1013.3361 cm~(-1), 2225.1347 cm~(-1) and 2233.7565 cm~(-1) for the vibrational frequencies ν_1(α_1), ν_2(α_1) and ν_3(α_1), respectively. The equilibrium geometry,harmonic frequency and potential energy curve of the AsH(X~3∑~-) radical are calculated at the CCSD(T)/cc-pV5Z level of theory. The ab initio results are fitted to the Murrell-Sorbie function with the least-square method. The spectroscopic parameters are in excellent agreement with the experiments. The analytic potential energy function of the AsH_2 (C_(2v), X~2 B_1) radical is derived by using the many-body expansion theory. This function correctly describes the configuration and dissociation energy of the AsH_2 (C_(2v), X~2B_1) radical. Two symmetrical saddle points have been found at (0.160 nm,0.296 nm) and (0.296 nm,0.160 nm) ,respectively. And the barrier height is equal to 0.1512×4.184 kJ/mol.     

侵彻爆炸作用下钢纤维混凝土结构的破坏模式

基于大口径发射平台进行了155 mm杀伤爆破榴弹毁伤钢纤维混凝土结构的试验,得到了打击不同位置时结构的破坏情况;结合LS-DYNA数值模拟,分析了不同打击位置和不同命中速度下钢纤维混凝土结构的毁伤效应,讨论了侵彻与爆炸联合作用下钢纤维混凝土结构的损伤过程和破坏模式。结果表明：钢纤维混凝土结构在155 mm榴弹作用下,配置钢筋的顶板和侧墙发生较轻的爆炸成坑破坏,无配筋的前墙发生严重的爆炸震塌破坏。SPG (smooth particle Galerkin method)-结构化ALE (arbitrary Lagrange-Euler)(S-ALE)流固耦合算法能够有效预测钢筋混凝土结构在侵彻和爆炸共同作用下的损伤发展过程和破坏模式。大口径弹体侵彻有限边界靶的加速度时程曲线特征为突增骤减单峰值形式,弹体速度呈现先快速降低后缓慢减小的特征;靶标在基于侵彻损伤的爆炸作用下,主要破坏模式为混凝土块大量崩塌和裂缝的生长,且随着侵彻速度的增加,爆炸造成的毁伤由局部破坏向结构整体破坏发展;混凝土破碎区内,垂直于弹体的钢筋在侵彻作用下达到屈服,板顶和板底的钢筋在爆炸后达到屈服。     

Simulation study on terahertz vibrational absorption in liquid crystal compounds

The terahertz (THz) spectrum absorptions of nematic liquid crystal (LC) material, i.e. N-(p-methoxybenzylidene)-p-butylaniline (MBBA), and its relevant compounds are simulated in this paper by using the density functional theory (DFT) method. A strong absorptive frequency is located at 3.65 THz for the MBBA, which is in agreement with experimental data found in the literature. The result suggests that the DFT method is effective for dealing with the anisotropic nematic LC compounds.     

基于流动速度场控制的弯曲管件双凸模挤压过程有限元模拟

采用材料流动速度场控制的方法,在DEFORM-3D有限元商业软件上实现了弯曲管件一次性挤压成形数值模拟.通过模拟,分析了双凸模挤压过程速度场分布、材料流动规律、挤压力、应力场和应变场的分布.采用双凸模结构实施差速挤压和速度控制,通过调节双凸模速度差值,改变弯曲管件的弯曲半径,给出了速度差与弯曲半径的关系曲线.该方法可以从根本上消除传统方法的壁厚不均等质量缺陷,对提高弯曲管件成形加工质量具有指导意义.     

限制域对中心分级燃烧室出口温度分布的影响

为了研究中心分级燃烧室的气动热力特性以及火焰筒限制域对出口温度分布的影响,在三头部燃烧室中进行了流场、油雾场、组分场测试,并在高温高压下测量了不同火焰筒限制域的出口温度。实验结果显示,限制域的缩短会增加出口热斑面积和OTDF。借助数值模拟得出限制域减小使已燃回流产物的稀释作用减弱,预燃级附近产生更高的局部高温。同时其更短的停留时间和较弱的掺混,综合导致了该方案出口温度分布不均匀,使HAR以及OTDF增加。