CALCULATIONS OF STRETCHING VIBRATIONAL ENERGY LEVELS OF THE CH3I MOLECULE BY A NONLINEAR MODEL

A nonlinear model, i.e. the quantized discrete self-trapping equation, is applied to calculate the highly excited CH stretching vibrational energy levels of the CH₃I molecule in the liquid phase at the electronic ground state up to n=8. The obtained results agree well with the experimental data and with those obtained from local mode model calculations. We note that the dominant feature of the methyl CH stretching vibrational energy levels of the CH₃I molecule is a pattern of local mode pairs. When n≥7, all the vibrational energy of the CH₃ group can nearly be localized on a single CH bond.     

A-15超导化合物的d带相对移动模型

本文考虑了A₃B型A-15结构晶体场的特点,根据对势模型,求出A原子各d电子子能级间相对移动量△E_⊥,进而在LCAO方法基础上,提出了改进的RCA能带模型。并据此得到V₃B系化合物超导临界温度对△E_⊥的关系,理论曲线与实验数据大致相符。 关键词：     

硅中三空位V3-的超精细相互作用的理论计算

利用Koster-Slater的格林函数方法,计算了硅中三空位V₃^-的电子态能级和波函数.结果表明,V₃^-在禁带中有五条能级:E_(A2)=0.417eV,E_(B1)=0.492eV,E_(B2¹)=0.512ev, E_(A1)=0.532eV,E_(B2²)=0.608eV.根据算得的超精细相互作用常数同实验值的比较,定出V₃^-处于B₁态.V₃^-的B₁态点据第1壳层的几率为60.2％,但主要集中在三空位所确定的平面内的二个原子上. 关键词：     

C60分子在有序-无序和玻璃态相变间的取向概率与弛豫行为

用极限动力学模型研究了Ｃ₆₀分子在有序-无序相变和玻璃态相变温度区间取向 角为98°和38°的取向概率与温度的关系.计算结果在玻璃态相变点附近的85K,90K和有序- 无序相变点的260K分别与实验值相吻合,取向概率对实验值更精确的拟合及其对温度的二阶 导数预言玻璃态相变点在84K.导出了弛豫规律,其结果表明：双能级的Ｃ₆₀分子从非平衡态到平衡态的弛豫行为与非指数因子β有关,其总的弛豫时间决定于其中一个较 短的弛豫时间,展宽指数形式保持不变.讨论了KWW方程的非 关键词： 60')" href="#">Ｃ₆₀ 取向概率 非平衡态弛豫     

AlI原子2D吸收谱的多通道量子数亏损理论分析

本文用多通道量子数亏损理论分析计算了AlI原子的²D吸收谱。采取具有三个不同电离阈的三个分解通道的混合模型。在适当选择了与能量有关的参数μ_α,D_α以及转换矩阵元U_iα之后,计算了第一电离阈和第二电离阈之间的²D自电离谱,并与Roig的测量结果作了比较。利用上述参数延伸到分立能域,得到²D能级的里德伯系列及其振子强度值。其结果与Lin和Weiss的分析以及相关的实验相符。 关键词：     

非晶态Fe-P合金结构的计算机模拟(Ⅰ)——Fe75P25结构中的短程序

本文用计算机制作的模拟Fe₇₅P₂₅非晶态合金的结构模型为初始位形,应用准动态平衡边界条件、截尾Morse势对体系进行了松弛(能量极小化)计算。得到了松弛前后模型的能量、简约径向分布函数、配位数、角分布及均匀性,讨论了Fe₇₅P₂₅非晶态合金的短程序。 关键词：     

自由电子激光的能量转换

根据Ｗｅｉｚｓａｃｋｅｒ－Ｗｉｌｌｉａｍｓ近似，把自由电子激光模拟成相对论性电子与赝光子的碰撞，而光子被散射．按照这个物理模型，研究了电子与光子的能量交换，得到了散射光子能量与碰撞前光子能量之间的关系：ε_p=4γ²ε_p⁽⁰⁾散射光子能量的放大是以电子消耗能量为代价的分析。计算了能量交换的规模，并得出自由电子激光中能量转换效率最大为５０％. 关键词：     

非晶态Fe-P合金结构的计算机模拟(Ⅱ)——Fe100-xPx结构与成分关系

本文以计算机制作的模拟非晶态Fe_100-xP_x(x分别取25,20,15)合金的无规密堆模型作为初始位形,应用准动态平衡边界条件、截尾Morse势对体系进行松弛(能量极小化)计算。得到了松弛前后三种不同成分模型的体系能量、简约径向分布函数、配位数分布、角分布函数及均匀度,讨论了非晶态Fe_100-xP_x合金结构与成分的关系。 关键词：     

Eu原子4f76s(7S)np系列自电离谱的观察和测定

用激光三步共振激发方法观察了Eu原子的自电离谱。测定了Eu原子偶宇称,能量在45740.3—47341.0cm^-1范围的75个能级位置,识别了收敛于Eull 4f⁷6s ⁷S₃的4f⁷6s(⁷S)np(n=12—46)的自电离里德伯系列。报道了这一系列在此能量范围的能级位置及量子亏损数据。 关键词：     

氧分子的价壳层光学振子强度研究

在入射电子能量为1500eV、平均散射角为0°、能量分辨为60meV条件下，得到了氧分子在5.7—28.5eV能量区间的光学振子强度密度谱，获得了氧分子E³Σ^-_ｕ的ν′=0，1，2和2³Π_ｕ的ν′=0，1各振动能级的绝对光学振子强度，同时检验了我们的Bethe-Born转换因子外推到低能端的可靠性．将所得结果与前人的工作进行了比     

Vibration-inversion-rotation spectra of ammonia: A vibration-inversion-rotation Hamiltonian for NH2D and ND2H

The model Hamiltonian developed previously for ammonia NH₃ has been used to study the vibration-inversion-rotation energy levels of the isotopic species of ammonia NH₂D and ND₂H. In this model the inversion motion is removed from the vibrational problem by allowing the molecular reference configuration to be a function of the large amplitude motion coordinate.The ground state inversion-rotation energy levels of NH₂D and ND₂H have been calculated with the use of the zeroth-order inversion-rotation Hamiltonian, and the calculated transition frequencies have been compared with the experimental data.     

电子自旋交换作用对极向磁光Kerr效应的影响——能带跃迁模型

用微观量子理论和能带跃迁模型,研究了极向磁光Kerr效应对电子自旋交换劈裂能依赖性.结果表明,磁光Kerr转角θ_K与自旋劈裂能Δ之间仅当Δ很小时才有线性关系;θK的展开式中只出现Δ奇次项而不出现偶次项.     

Chemical trends for deep antisite defect levels in III –V compounds

Chemical trends for all deep antisite defect levels which are expected to lie within or close to the main energy gap are presented for nine III-V compounds. We use a previously presented rescaled defect-molecule model to select the relevant levels and calculate their position by extrapolating from available experimental data in GaAs. Charge-state effects as well as symmetry-conserving lattice distortions are included qualitatively. Anion antisite defects are fourd to produce deep A₁ levels within the main energy gap and T₂ levels close to the conduction band edge. For most of the investigated compounds we find that cation antisite defects induce deep T₂ levels which lie within the forbidden energy gap. No other deep sp³-type levels are expected to lie within or close to the main energy gap. Both the prediction and the calculated positions of these levels are in good agreement with previous calculations and the few experimental data available. The predicted chemical trends agree well with those obtained previously by tight-binding models, where available. This is quite remarkable because our model is mainly based on a simple rescaling assumption similar to that of tight-binding models, but does not require a detailed information on the band structure of the host.     

强耦合的动力学Jahn-Teller效应理论

本文讨论了强耦合情况的、即电子的静态畸变能量大于晶格或分子振动量子能量的情况的动力学Jahn-Teller效应。我们发展了一种适用于强耦合情况的微扰方法,在其中将本征值及本征函数依照电子振动耦合系数的倒数或振动量子能量与静态畸变能量之比展开成幂级数,具体讨论了O_h点群中的Г₈态,求得了电子振动能级。区别于弱耦合情况的特点主要在于:1)虽然并不发生静态畸变,但是振动模的简并性及频谱却都发生了变化;2)如果与电子相耦合的振动模是“调谐”的,则电子及晶格振动的集体运动模将出现,这个理论能被用来解释Weinstock等人所做的关于TcF₆及ReF₆的红外光谱以及Raman光谱的实验结果。     

H,O原子在过渡金属表面吸附能的规则性

用Allan的简化d带模型描叙过渡金属的表面电子态,用广义相移法计算吸附原子在表面的吸附能,结果表明,不仅很好地描绘了H,O在一个周期的过渡金属表面吸附能的变化趋势,而且所算得的吸附原子感应的分离能级也同紫外光发射谱的实验符合得很好;同时还指出,简单气体在过渡金属表面的吸附能呈现规则性变化主要决定于费密能级E_F与吸附原子的有效能级ε_a之差(E_F-ε_a),其次是转移矩阵元ν和能带宽度w_b。 关键词：     

Vibration-inversion-rotation spectra of ammonia. A vibration-inversion-rotation Hamiltonian for NH3

A new model Hamiltonian has been developed to study the vibration-inversion-rotation energy levels of ammonia. In this model the inversion motion is removed from the vibrational problem by allowing the molecular reference configuration to be a function of the large amplitude motion coordinate. The treatment follows closely that developed by Hougen, Bunker, and Johns for the study of triatomic molecules.The numerical methods that have been used to solve the zeroth-order Hamiltonian describing the inversion-rotation energy levels of NH₃ and ND₃ in the ground vibrational state are discussed. Certain group-theoretical problems concerning the symmetry classification of the states of ammonia are also discussed.     

Sr原子5p1/2ns系列自电离谱的观察和测定

本文报道了用孤立实激发的方法,对Sr的5p_1/2ns系列自电离谱的观察。测定了Sr的5p_1/2ns系列八个态的能级、量子亏损和线宽。 关键词：     

On the electrochemical reactivity of the redox couple Fe(CN)63−/Fe(CN)64− at the single crystal zinc oxide electrode

The system zinc oxide/hexacyanoferrate was used to test the applicability of the theoretical model for electrochemical reactions at semiconductor electrodes based upon direct electron transfer between levels of equal energy. This model appears to be valid for electron transfer involving the conduction band. From the pH-dependence of the cathodic reactivity, a value of 0.75 eV is found for the rearrangement energy of Fe(CN)₆^3?/Fe(CN)₆^4?. This result, combined with capacity and potential data, allows the construction of a general energy scheme for the system under consideration. It is shown that direct electron transfer from filled redox levels to empty levels in the valence band is highly improbable, so that the observed hole capture by Fe(CN)₆^4? from the UV-illuminated ZnO anode presumably occurs by a more complicated mechanism, e.g. involving surface states.     

Al Ⅱ1P10序列能级结构的多通道量子亏损理论分析

本文利用多通道量子亏损理论(MQDT),分析了Al Ⅱ受干扰序列¹P₁⁰的能级结构。分析表明,主序列3snp ¹P₁⁰受到了来自双激发态3p4s ¹P₁⁰的强烈干扰。这种相互作用使3p4s¹P₁⁰分布到整个3snp¹P₁⁰之中,而不再对应于一条单独的谱线。利用拟合能级实验数据所得的MQDT参数,计算了序列3snp¹P₁⁰中n≤50的能级。对于已测得的能级,计算结果与实验值符合得很好。 关键词：