近三相点温度低温固体氘的红外吸收谱

基于量子力学理论和D₂的零点振动能, 计算出了D₂的低模式能量, 分析判断出了发生振转能量跃迁概率最大模式. 利用自主研制的低温平面冷冻靶系统和低温红外测量系统, 制备出了光滑、均匀、透光性好的平面固体氘膜, 测得了其红外吸收谱. 其中吸收明显的峰位主要由于Q₁(0)+S₀(0), Q₁(0)+S₀(1), Q₁(0)+S₀(0)+S₀(1) 振动、转动模式构成.实验结果与理论计算结果一致. 关键词： 固体氘 振转跃迁 红外加热 红外光谱     

存在异性夹杂的位错塞积

本文采用位错连续分布方法,导出了在外应力作用下异性夹杂和障碍之间相对障碍的单螺位错塞积和双螺位错塞积的分布函数的解析表达式D₁(η),D₂(η)。在靠近障碍一端,D₁(η)和D₂(η)具有-1/2次幂的奇异性,在靠近夹杂一端,D₂(η)具有-ω次幂的奇异性。并用双位错塞积的情况表示了与异性夹杂相接触的反平面剪切裂纹问题,导出了应力强度因子。这些表达式对于02/G₁<∞完全适用。对所得的结果进行了讨论。 关键词：     

不同能量的氦原子与同位素分子H2(D2，T2)碰撞分波截面的理论计算

用Tang-Toennies势模型和密耦近似方法计算了不同能量下惰性气体原子He与H₂及其同位素D₂,T₂替代碰撞体系的振转激发碰撞截面. 通过分析He-H₂(D₂,T₂)各碰撞体系分波截面的差异,总结出在H₂分子的对称同位素替代情形下He-H₂(D₂,T₂)碰撞体系分波截面随量子数和体系 关键词： 散射截面 密耦方法 同位素     

Ne原子与H2分子碰撞的同位素替代效应研究

使用密耦近似（Close-Coupling）方法、采用Tang-Toennies势模型计算了惰性气体原子Ne与H₂分子及同位素D₂分子在碰撞能量为83.8 meV时的微分散射截面及分波截面, 并与实验值和文献值进行比较.计算得到的微分散射截面值与实验值符合得较好,分波截面值与文献值也相符合.使用同样的方法和模型,文中对Ne-H₂(D₂,T₂)三个体系的微分截面和分波截面进行了系统计算和比较分析,得出对称同位素替代碰撞体系的散射截面规律. 关键词： 2(D₂')" href="#">Ne-H₂(D₂ 2)碰撞')" href="#">T₂)碰撞 Tang-Toennies势模型 密耦方法 同位素替代     

激光束在漫射表面上的散射(Ⅱ)

首先在前文的基础上,对于用激光根据“光核、光带比”(D₂/D₁)来测定磨削工件表面光洁度的原理加以系统总结,然后按照经验关系R_x=5R_a(对于▽7以上光洁度),确定了表面随机高度的概率密度函数中的衰减系数。对于有限负指数型函数P₁(h)={e^{(-b(|h|/h_m))} 当|h|≤h_m; 0 当|h|>h_m, 定出b=1.23,对于正则型函数P₂(h)=e^{(-a2(h/h_m)2)} 定出a²=2.分别讨论了以上两种函数中h_m的物理意义(皆对应于1/2R_z)将前文中公式加以精确改进后,对P₁(h)和P₂(h)分别计算了D₂/D₁与R_x的关系曲线,即绝对定标曲线。最后还计算了衍射图样半强度宽与R_x的关系曲线。 关键词：     

C42+的几何构型和Jahn Teller效应

用从头计算法QCISD/6-311G得到了C₄²⁺分子的10种不同的几何构型,其中包括C_s,C_∞v,C_2v,D_2h,D_∞h,D_4h,D_2d,C_3v等不同的构型.计算表明C₄²⁺的T_d构型不能稳定存在,详细讨论了T_{d 关键词： 几何构型 4}²⁺')" href="#">C₄²⁺ Jahn Teller效应     

Pu3体系的结构与势能函数

用相对论有效原子实势(RECP)和密度泛函(B3LYP)方法对Pu_n(n=2,3)体系的结构进行了优化,得到了Pu₂和Pu₃分子的几何构型分别为D_∞h,D_3h,其基态分别为13和19重态.在B3LYP/RECP水平上得到Pu₂分子的光谱常数ω_e=52.3845cm^-1,ω_e　χ_e=0.02 关键词： 2')" href="#">Pu₂ 3')" href="#">Pu₃ 分析势能函数     

五氯苯酚分子在激发和电离过程中分子结构和简谐振动的变化研究

利用密度泛函理论(DFT)计算得到了五氯苯酚(PCP)分子在基态(S₀态)、第一电子激发态(S₁态)和离子基态(D₀态)优化的结构参数和简谐振动频率值.通过分析PCP分子在激发和电离过程中的苯环与取代基OH和Cl之间的键长和键角的变化情况,可以看到取代基OH和Cl的给电子和吸电子效应使苯环的结构发生了变化,尤其是靠近Cl原子处的变化较明显.通过分析每个简谐振动模式对应的振动频率值在激发和电离过程中的变化情况,可以看到PCP分子在S₀态和D₀态的同一振动模式对应的振动频率值接近,在S₁←S₀跃迁中,PCP分子中约二分之一的平面内弯曲和平面内伸缩振动受到的影响较大,而平面外弯曲振动受到的影响较小.     

Structural Evolution of D5h（1）-C90 under High Pressure:A Mediate Allotrope of Nanocarbon from Zero-Dimensional Fullerene to One-Dimensional Nanotube

The hybridization of fullerene and nanotube structures in newly isolated C₉₀ with the D_{5 h} symmetric group(D_{5 h}（1）-C₉₀) provides an ideal model as a mediating allotrope of nanocarbon from zero-dimensional（OD） fullerene to one-dimensional nanotube.Raman and infrared spectroscopy combined with classical molecular dynamics simulation were used to investigate the structural evolution of D_{5 h}（1）-C₉₀ at ambient and high pressure up to35...     

沉积在硅油表面上的Ag原子分形凝聚体

研究了沉积在硅油表面上的Ag原子团簇,经过随机扩散和转动,最终形成大尺度分形凝聚体的凝聚过程．研究结果表明：Ag原子团簇在这种液体基底上的转动为随机转动,转动角位移的方均值<(Δθ)²>和测量时间间隔Δt满足广义爱因斯坦关系<(Δθ)²>=4D_θΔt．随机转动系数D_θ与凝聚体面积S满足指数关系D_θ∝S^{－γ_θ,其中指数γ_θ＝2.4±0. 关键词：}     

Intensity dependent polarization change in the D1 and D2 resonance lines of sodium

Intensity dependent polarization change and rotation of elliptically polarized light are observed and analyzed in the D₁ and D₂ resonance lines of sodium. The characteristics of these effects in terms of the difference between self- and cross- saturation coefficients are discussed for transitions with arbitrary values of total angular momentum J.     

Analysis of ν2 of D2S

The infrared spectrum of ν₂ of D₂S was recorded from 740 to 1100 cm^?1 on the University of Denver 50-cm FTIR spectrometer system. We have assigned 655 transitions from D₂³²S and 129 from D₂³⁴S, and have analyzed them using Watson's A-reduced Hamiltonian evaluated in the I^r representation. We used the recently published D₂³²S and D₂³⁴S ground state Hamiltonian constants [C. Camy-Peyret, J. M. Flaud, L. Lechuga-Fossat and J. W. C. Johns, J. Mol. Spectrosc.109, 300–333 (1985)]. Upper state Hamiltonian constants were obtained from a fit of the ν₂ transitions, keeping the ground state constants fixed while varying the upper state constants. The standard deviation of the D₂³²S ν₂ fit is 0.0025 cm^?1. The standard deviation of the D₂³⁴S ν₂ fit is 0.0041 cm^?1.     

Analysis of the CIA spectra of the first overtone band of D2 in D2-N2

Enhancement spectra of the collision-induced absorption (CIA) in the first overtone region 5000-7000 cm⁻¹ of D₂ in D₂-N₂ were studied at 298 K for a base density of D₂ of 73 amagat and for partial densities of N₂ in the range 150-370 amagat. The observed spectra were modeled with a total of 1176 components of double vibrational transitions. Binary and ternary absorption coefficients were determined from the integrated absorption of the band. Profile analysis of the spectra was carried out using the Birnbaum-Cohen line-shape function for the individual components of the band, and characteristic line-shape parameters were determined from the analysis. Good agreement was obtained between the experimental and calculated spectral profiles.     

Photoelectron angular distributions from H2 and D2

The photoelectron asymmetry parameters of H₂ and D₂ have been measured using synchrotron radiation over the photon energy range 19–27 eV. The results are compared with previous measurements and several theoretical calculations. A few of the theoretical calculations are in good agreement with experiment, but most of them predict asymmetries which are too large. Essentially identical β values were measured for H₂ and D₂. This result is discussed in terms of differences which could arise due to vibrational and rotational structure.     

D3d distortion in CsUF6

A slight D_3d distortion on the octahedral UF₆^? complex splits the Γ^'₈ and Γ₈ octahedral levels into four doublets. These doublets and other electronic levels of the CsUF₆ ground configuration have been identified according to their vibronic side-bands. In the calculation of the crystal field Hamiltonian, the amount of D_3d distortion on the UF₆^? octahedron is treated as the parameter, Δ. The interactions of the 5f electron of the UF₆^? complex contains five parameters: ξ_5f, B₂⁰, B₄⁰, B₆⁰ and Δ. The calculated energy spectrum and the g-tensor of the ground state show good agreement with the experimental measurements.     

Mass spectroscopy of HCN-laser plasmas with H2 and D2

Mass spectroscopic studies reveal the role of H₂ in HCN-laser plasma. This is confirmed by laser experiments with different gas mixtures containing H₂ and D₂.     

Collision-induced fluorescence in D2:Ar mixtures

The collision-induced fluorescence from vibrationally excited D₂ in high-pressure mixtures of D₂ and Ar has been investigated. Fluorescence intensity and vibrational lifetime have been measured as a function of total gas density and mixture ratio.     

Infrared-induced temperature distributions of solid D2 ices

A specific-wavelength infrared (IR) light (λ=3140 nm) was irradiated into a solid D₂ ice prepared in a cylinder target cell. The temperature in the solid D₂ ice oscillated periodically with a high amplitude when irradiated by the IR light. The temperature oscillation has been well explained based on the two-dimensional heat transfer theory plus the IR-irradiation effect. The transmission optical imaging reveals that such a temperature oscillation is favorable to recrystallize the solid D₂ ice from multicrystal to quasi single crystal. This suggests an efficient method to layer the solid hydrogen-isotope ice for the inertial-confinement-fusion (ICF) experiments.     

Interaction of PH3 coadsorbed with H2, D2, O2 and H2O on Rh(100)

The coadsorption of PH₃ with H₂, D₂, O₂ and H₂O on Rh(100) has been studied using temperature programmed desorption (TPD), Auger electron spectroscopy (AES) and low energy electron diffraction (LEED). The adsorption and molecular desorption of PH₃ is not affected by preadsorbed H₂, D₂ and O₂. Preadsorbed PH₃ blocks H₂ desorption sites while postdosed PH₃ displaces H₂ (D₂₁) from the Rh(100). When D₂ and PH₃ are coadsorbed, no D appears in desorbed phosphine. Preadsorbed O₂ reduces the amount of H₂ desorption (from PH₃ decomposition) and increases the H₂ desorption temperature. There is also some reaction between O(a) and H(a) to form water. Preexposure to H₂O decreases the extent of PH₃ adsorption and of PH₃ decomposition.     

Cross sections for slow ion production and charge transfer in H+3(D+3)−H2(D2) collisions

Slow ion production cross sections for collisions of H⁺₃ and D⁺₃ ions with H₂ and D₂ have been measured at collision energies between 100 eV and 500 eV. The values vary from 2 × 10^-17 cm² to 6 × 10^-17 cm². The smaller cross sections for D₃ projectiles may be explained as an internal energy effect.