J/ψ辐射衰变中θ(1720)宽共振峰的矩分析

本文用矩分析法对J/ψ辐射衰变产生的θ(1720)宽共振峰的结构进行了研究.由于f'₂(1525)和θ(1720)二共振峰有重迭,为此我们讨论了2⁺⁺(f'₂(1525))+0⁺⁺+0⁺⁺和2⁺⁺(f'₂(1525))+0⁺⁺+2⁺⁺二种三态耦合结构模式,这对于弄清θ(1720)这个宽共振峰的结构,确定可能包含在其中的二个共振态,例如G(1590)和f₂(1720)的质量、宽度、自旋以及其它重要性质,进一步认识这二个令人关注的共振态是有帮助的.     

2+1维U(1)格点胶球质量的变分计算

本文对具有严格基态解和正确经典连续极限的格点规范哈密顿量,采用变分法,计算了2+1维U(1)规范群0^+－和0⁺⁺胶子态的质量,在深度弱耦合区,得到am(0^+－)随1/g²增大而指数减少,而am(0⁺⁺)=2.78g².     

Ti+(CO2)2Ar和Ti+(CO2)n(n=3-7)络合物离子的红外光解离光谱 (cited: 1)

利用脉冲激光溅射-超声分子束载带方法制备了气相Ti⁺(CO₂)₂Ar和Ti⁺(CO₂)_n(n=3-7)络合物离子．采用红外光解离光谱研究了这些选定的质量离子的振动光谱． 对于每一种络合物离子, 在CO伸缩振动频率范围都观察到了振动峰,表明这些离子具有插入的OTi⁺CO(CO₂)_n-1结构． 对于n≦5的OTi⁺CO(CO₂)_n-1离子,其CO振动和CO₂的反对称伸缩振动频率都比自由的CO和CO₂的频率要高,表明CO和CO₂配体与中心金属离子之间主要是静电相互作用．实验结果还表明TiO⁺可以直接络合五个配体(1个CO和4个CO₂分子)．对于n=2络合物体系,除了插入的OTi⁺CO(CO₂)结构以外,还观察到了具有弯曲结构的OCO-Ti⁺-OCO异构体的存在     

K—K共振态

最近实验指出,在π^-+p→K+K+n以及K^-+p→K+K+A反应中,存在K-K的共振态,共振能量为1.02BeV。不少人对K-K共振态进行了分析,但并没得出一致的结论。本文从场论观点出发,在链式近似下,研究了有关K-K共振的一些问题,计算结果表明,在1.02BeV附近可能存在两个共振态,而1.02BeV的K-K共振对应T=0,J^PG++态较为合理。     

稀有气体化合物MRg+和MRgF(M=Co，Rh，Ir，Rg=Ar，Kr，Xe)的成键分析

本文运用B3LYP、MP2、MP4(SDQ)和CCSD(T)方法对由稀有气体原子(Ar,Kr,Xe)与过渡金属原子(Co,Rh,Ir)形成的化合物MRg⁺和MRgF进行了几何结构优化和频率计算,并探究了这些化合物的热力学性质. 结果表明,MRg⁺在热力学上是稳定的,而MRgF在热力学上为亚稳态. 同时使用分子中的原子理论的电子密度拓扑分析方法、自然键轨道分析方法、能量分解分析方法等多种分析方法来解析M-Rg的成键性质. 结果显示,化合物 MRg⁺的单位正电荷主要分布在金属M上,且这类化合物中金属的电子密度分布与单价离子M⁺相似,因此MRg⁺中的M-Rg键弱且不共价. 与MRg⁺相比,MRgF中的M-Rg键长更短(接近于M与Rg原子的理论共价半径之和),Wiberg键级指数更大,具有部分共价性质.     

高能质子-核和核-核碰撞中末态作用对K+/π+比的影响

π介子与周围核子发生次级碰撞可以改变K⁺/π⁺比.本文用Glauber模型计算在质子-核和核-核碰撞中的K⁺/π⁺比.计算表明,末态相互作用对K⁺/π⁺比的效应是重要的.     

在LEPⅡ及NLC能量下e+e—→bb Z0 和 tt－Z0过程中Higgs粒子的观测效应

根据最小标准模型及双Higgs二重态的扩展标准模型理论,计算了LEPⅡ以及NLC能量下e⁺e^—→bb Z⁰ 和 tt－Z⁰的总截面和微分截面以探求Higgs粒子的观测效应.我们发现,只要Higgs粒子的质量M_H≤140GeV,对e⁺e^—→bb Z⁰的测量就能清楚地提供Higgs粒子的信息.然而对e⁺e^—→tt－Z⁰,不论Higgs粒子是轻或重,它的效应都被淹没在弱电过程的本底中,没有观测的可能.     

C-S Activation of CS2 by Nb+ in Gas Phase

以Nb⁺与CS₂反应作为第二前过渡金属离子与CS₂反应生成金属硫化物离子和CS的范例体系. 采用密度泛函UB3LYP方法,对于Nb⁺采用Stuttgart赝势基组,对于C和S采用6-311＋G(2d)基组,计算研究了Nb⁺在基态和激发态时与CS_{2气相反应的机理. 全参数优化了反应势能面上各驻点的几何构型,并且用频率分析方法和内禀反应坐标方法对过渡态进行了验证. 结果表明Nb⁺与CS2的反应是插入-消去反应,在反应过程中会发生系间窜越,并且找到了两个势能面的能量最低交叉点.}     

北京谱仪上的J/ψ物理

利用BES上取得的9.0×10⁶ J/ψ数据,进行了系统的J/物理分析.证实了ξ(2230)的存在,并首次发现ξ(2230)的非奇异衰变模式.测量了f₀(980)、f₂(1270)的共振参数和极化.对J/ψ→K⁺K^－过程短分析的结果表明f_J(1710)是含有0⁺⁺和2⁺⁺两个态的宽结构.采用分波法测定了η(1440)、f₀(1500)的自旋宇称,得到它们的主要衰变模式.     

π+介子辐射衰变分枝比

本文应用标准微扰方法计算π介子衰变过程中π⁺→e⁺+v+r对π⁺→μ⁺+v的分枝比。文中应用了V-A型普适费米弱作用及沙拉姆提出的强作用,计算结果与目前实验结果没有矛盾。     

An Infrared Study of Conformational Isomerism in Cyclohexyl Iodide

Abstract

A comprehensive solvent, concentration, and temperature study has been made of the 850 to 400 cm^?1 region of the infrared spectrum of cyclohexyl iodide. This causes us to reject the assignment of Larnaudie and of Chiurdoglu and Reisse of v(C-I)_eq at 654 cm^?1 and v(C-I)^ax at 638 cm^?1, and to suggest that the two modes are almost coincident in n-hexane solution at 656.2 cm^?1 (eq) and 655.6 cm^?1 (ax).     

Thermodynamic Parameters of the Gauche-Trans Equilibrium in Ethylene Glycol

The Raman spectrum of ethylene glycol was studied as a function of temperature in the neat liquid and at two concentrations in the solvent, DMSO. Relative intensities of the gauche C-C-O bending mode and the C-C stretch (coincident for both rotamers) were utilized to calculate δH and TδS for each of the mixtures. It was observed that dilution in the solvent stabilizes the trans conformer, whereas variation in the entropy difference appears to favor the gauche form.     

Conformational Analysis of Some Dichloroalkanes

Molecular mechanics calculations were made for 1,1-dichlorobutane, 2,2-dichlorobutane, and 1,2-dichloro-2-methylpropane in order to compare the results with conclusions obtained from vibrational spectra concerning the conformational behavior of these compounds. Calculations were also made for 1,2-dichloro-2-methylbutane, although vibrational spectra are not available for this compound. The structures and relative energies of the most abundant conformers are given.     

Vibrational Analysis of 1,2-Dibromopropane and 1,2-Dibromopropane-D6

Abstract

Infrared spectra were obtained for 1,2-dibromopropane-d₆ in the liquid and in the unannealed and annealed solid states. Vibrational assignments were made for the three conformers of 1,2-dibromopropane and the three conformers of 1,2-dibromopropane-d₆ with the aid of normal coordinate calculations. All three possible conformers of CD₂BrCDBrCD₃ were found to be present in the liquid and unannealed solid, but the P_HS_HH conformer was absent in the annealed solid.     

IR-Spectral Study of 4′-Substituted Phenylthiolbenzoates in Solution

A doublet structure of the C=O stretching band in the IR-spectra of 4′-methoxy-, 4′-methyl-and 4′-cyanophenylthiolbenzoate is proved. The solvatochromic effect on the intensities of both components suggests an equilibrium between two conformers with different dihedral angle determined by the plains of the benzene rings. The choice of the studied compounds is influenced by the fact that they are structural fragments of liquid crystals. The characterization of their rotameric preference in solution provides additional information about the influence of the terminal groups on the conformational mobility of the phenylthiolbenzoate skeleton as well as on the polarizability of the molecule.     

Conformational and Electronic Interaction Studies of P-Substituted α-Phenoxyacetones

The v_co analysis of p-substituted α-phenoxy-acetones X-θ-O-CH₂-C(O)-Me (1-6) indicates the existence of the cislgauche rotational isomerism. The nearly constant increase in the cislgauche population ratios for the whole series, on going from carbon tetrachloride to acetonitrile, and the small sensitivity of the carbonyl frequency shifts (Δv_c) for the cis rotamer, on going from electron-attracting to electron-donating substituents, are interpreted as an interplay of the Field (F) and the Inductive (-I) Effects, which originates an almost constant carbonyl bond order, and suggests that the cis rotamers have almost the same energy in the whole series. The decrease in the cislgauche population ratios, in all solvents, and the deshielding effects on the carbonyl carbon atom, and on the methylene carbon atom in a weaker extent, observed in the ¹³C NMR spectra, on going from electron-attracting to electron-donating substituents, are discussed in terms of φ*CO/ⁿO orbital and Ar^δ+ -O^δ- — C^δ+ =O^δ- Coulombic interactions, which stabilize the gauche rotamers of the investigated compounds.     

丝氨酸异构体的电子-分子形状共振态及其解离动力学理论研究

Shape resonances of electron-molecule system formed in the low-energy electron attachment to four low-lying conformers of serine (serine 1, serine 2, serine 3, and serine 4) in gas phase are investigated using the quantum scattering method with the non-empirical model potentials in single-center expansion. In the attachment energy range of 0-10 eV, three shape resonances for serine 1, serine 2, and serine 4 and four shape resonances for serine 3 are predicted. The one-dimensional potential energy curves of the temporary negative ions of electron-serine are calculated to explore the correlations between the shape resonance and the bond cleavage. The bond-cleavage selectivity of the different resonant states for a certain conformer is demonstrated, and the recent experimental results about the dissociative electron attachment to serine are interpreted on the basis of present calculations.     

用振动光谱的频率参数研究分子结构的构象变化 Ⅰ．芳香酯液晶分子的研究

通过振动光谱的频率参数，结合构象与键级的关系，观测了芳香酯液晶分子（一种高分子液晶模型化合物）在相态变化过程中的构象结构变化。认为这种液晶化合物在由晶态到液晶态的变化过程中是从酯基与苯环呈相互垂直状态到酯基与Ａ环是共平面状态而与Ｂ环不共平面即垂直的状态。     

Excited state intramolecular proton transfer in amino 2-(2′-hydroxyphenyl)benzazole derivatives: Effects of the solvent and the amino group position

The excited-state intramolecular proton transfer (ESIPT) mechanism in six amino 2-(2′-hydroxyphenyl)benzazole derivatives were investigated in different solvents by means of UV-vis absorption and steady-state fluorescence. The amino benzazoles are fluorescent in the blue-orange region under UV radiation. Changes in the absorption, emission and excitation spectra were analyzed and correlated to the position of the amino group and the solvent polarity. The equilibrium between the conformers in solution in the ground state, confirmed by the solvatochromic effect, reflects the dual fluorescence emission presented by these dyes.