配合物Eu(C5H8NO3)2(C3H5N2)2Cl3·3H2O光致发光性能

利用OPO激光激发光谱和三维荧光光谱研究了配合物Eu(C5H8NO3)2(C3H5N2)2Cl3·3H2O固体粉末在不同激发光源下的荧光特性,测试了不同浓度配合物水溶液的荧光光谱.固体荧光结果显示该配合物具有很好的荧光性能,当激发光波长为320-400nm时,产生波长分别为400-500nm、580-620nm及690-710nm的三个荧光区;当激发光波长为700-880nm时产生峰值为450nm升频转换荧光,激发光波长为700-800nm时产生峰值分别为590nm和615nm的升频转换荧光.溶液荧光结果表明在10-4-10-2mol/L浓度范围内荧光强度与溶液浓度呈正相关.对其可能的发光机制进行了探讨.     

Tensor Force Manifestations in ab Initio Study of the 2H(d, γ)4He, 2H(d, p)3H, and 2H(d, n)3He Reactions

The ²H(d, γ)⁴He capture reaction and the ²H(d, p)³H and ²H(d, n)³He transfer reactions at very low energies are studied in an extended microscopic cluster model with a realistic nucleon–nucleon force. Our results show that the tensor force in realistic interactions plays an essential and indispensable role to reproduce the very low-energy astrophysical S factor of these reactions.     

Tensor force manifestations in ab initio study of the 2H(d,γ)4He, 2H(d,p)3H, and 2H(d,n)3He reactions

The (2)H(d,p)(3)H, (2)H(d,n)(3)He, and (2)H(d,γ)(4)He reactions are studied at low energies in a multichannel ab initio model that takes into account the distortions of the nuclei. The internal wave functions of these nuclei are given by the stochastic variational method with the AV8' realistic interaction and a phenomenological three-body force included to reproduce the two-body thresholds. The obtained astrophysical S factors are all in very good agreement with the experiment. The most important channels for both transfer and radiative capture are identified by comparing to calculations with an effective central force. They are all found to dominate thanks to the tensor force.     

e-Ar(3p54s,J=2)的微分散射截面

电子与氩原子激发态的碰撞是个很重要的过程，对研究发射的光谱、激光物理和等离子体过程都很有意义.分析3p⁵4s的3p⁵4p J=3能级截面提供了很有价值的原子物理过程，也为在强激光场作用下氩原子发射高次谐波的单原子行为提供依据. 关键词：     

茂金属配合物[(eat5-C5H4R)Mo(CO)3 ]2(R: SiMe3 ,Si2Me5)的电子结构研究

运用G98W ,采用Lanl2dz基组 ,对茂金属配合物 [(eat5 C5H4R)Mo(CO) 3 ]2 (R :SiMe3 ,Si2 Me5)进行从头算研究 ,探讨配合物结构单元的稳定性、分子轨道能量、原子净电荷布居规律 ,以及一些前沿分子轨道的组成特征等 ,结果表明 ,标题配合物结构在能量上是稳定的 ,作为结构单元而存在 .     

The prominent enhancing effect and mechanism of the methyl group in the X···Y (X=O,S, H3CO,H3CS, (H3C)2O, (H3C)2S; Y=HCN,HNC) hydrogen-bonded complex

An ab initio computational study of the enhancing role of the methyl group in the M···H (M=S and O) hydrogen bond has been carried out at the QCISD/6-311++G(2df,2p) level. The bond lengths, frequency shifts, and interaction energies were analysed. The methyl group of the electron donor plays a positive role in the formation of the hydrogen bond. Its enhancing role is stronger in the O···H hydrogen bond than in the S···H hydrogen bond. The results show that the methyl group has a prominent effect on the strength of the hydrogen bond. The interaction energy is increased by 347% for the Me₂O–HCN complex relative to that for the O–HCN complex. The enhancing mechanism of the methyl group has been analysed by means of natural bond orbital (NBO) theory. The electrostatic interaction is of more importance to the O···H hydrogen bond, whereas dispersion and charge-transfer interactions play a more significant role in the S···H hydrogen bond.     

The diphenylphosphino radical, (C6H5)2˙P

The diphenylphosphino radical, (C₆H₅)₂P, has been observed at room temperature in X-irradiated single crystals of triphenylphosphine oxide and diphenylphosphine sulphide and in ultra-violet irradiated polycrystalline diphenylphosphine at 77 K. The isotropic ³¹P coupling constant is deduced to be +252 MHz and the anisotropic components are approximately 504, -252, -252 MHz. The largest value of the g tensor lies perpendicularly to the direction of the largest hyperfine coupling constant, the values in diphenylphosphine sulphide being 2·0094, 2·0035 and 2·0021. X-irradiated triphenylphosphine oxide also contains the (C₆H₅)₂PO radical.     

(C6H5R)Mo (CO)3复合体系结构的密度泛函研究

用量子化学DFT-B3LYP方法在IANL2DZ基组水平上对标题复合物体系的可能构型进行了自由优化,在此基础上进行了频率分析,得到了复合物的电子结构和红外光谱.原子净电荷、前沿轨道能量都表明,Mo(CO)3和C6H5R结合时电子从苯环向Mo转移,形成电荷转移复合物.复合物的键长、Wiberg键级表明,它们之间的结合方式和氢键的结合方式相似,且属强氢键.复合物的红外特征振动频率位于212cm-1～224 cm-1,对应于Mo(CO)3的金属垂直于C6H5R中的苯环平面的来回振动,同时形成复合物后,原来位于3200 cm-1左右的峰活性消失.     

利用手征SU(3)夸克模型研究轻双Λ超核_(ΛΛ)~6He,_(ΛΛ)~5He, _(ΛΛ)~5H,_(ΛΛ) ~4He和_(ΛΛ)~4H的结合能

在手征SU(3)夸克集团模型下,通过共振群方法(RGM)计算了双Λ超核~6_(ΛΛ)He, ~5_(ΛΛ)He, ~5_(ΛΛ)H, ~4_(ΛΛ)He和~4_(ΛΛ)H的结合能．结果表明,假定双Λ超核具有双Λ集团和壳心核集团构成的两集团结构,得到的~6_(ΛΛ)He超核的结合能与实验值基本吻合,表明手征SU(3)夸克集团模型不仅能较好地描述重子谱、N-N和Y-N相互作用及轻Λ超核的结合能,也能较好地描述Y-Y相互作用及双Λ超核的结合能．使用相同的模型参数,计算了轻双Λ超核~5_(ΛΛ)He, ~5_(ΛΛ)H, ~4_(ΛΛ)He和~4_(ΛΛ)H的结合能,指出了它们存在的可能性．     

磷酸盐激光玻璃聚(CH3)2 Si(OC2 H5)2防潮膜

以（CH3）2Si（OC2H5）2为前驱体,采用溶胶-凝胶与有机合成相结合的方法,制得稳定性良好的涂膜液。采用旋转涂膜法在掺钕磷酸盐激光玻璃棒端面涂制防潮膜,膜层固化后透过率达96．5％,获得的膜层表面粗糙度优良,均方根表面粗糙度（RMS）为1．659nm,平均粗糙度（RA）平均为1．321nm;在激光波长1053nm,脉冲宽度1 ns条件下膜层的激光破坏闽值可达10～14 J／cm^2。经过“神光Ⅱ”高功率激光器物理实验运行,膜层使用期为五年,并且已经在我国“神光Ⅲ”原型装置上试用。     

核自旋偶合常数的计算(Ⅲ)烃类分子H-H偶合常数3J、4J、5J…的计算

本文把计算隔两个化学键的偶合常数²J的原理和方法,推广到烃类分子中的隔三个化学键的偶合常数³J和远程偶合常数⁴J、⁵J……的计算。对20个化合物的57个偶合常数的计算结果表明,除了个别与实验值相差较大外,一般都能较好地符合。     

H3 PAuPh与(H3PAu)2(1,4-C6H4)2光谱性质的密度泛函研究

用密度泛函(DFT)方法优化了配合物H3 PAuPh(a),(H3 Pau)2(1,4-C6 H4)2(b)的基态的几何结构,并用含时密度泛函方法计算了它们的吸收光谱.结果表明配合物a与b的最低能量吸收谱线的波长分别为257.5 nm和307.6nm,皆具有C(2p)→Au(6p)电荷转移参与下的Px(芳环)→px>(芳环)跃迁本质,并伴有Au(5d)→Au(6p)的金属中心电荷转移性质.配合物b是由两个配合物a相连接而成,配合物b的分子轨道也是由配合物a的分子轨道组合而成.由于轨道组合中存在px或Px相互作用,配合物b的最低能量吸收谱线的波长大于配合物a的相应值.     

Pressure-Tuning Raman Spectra of the Arene Chromium(0) Chalcocarbonyl Complexes, (η6-C6H5CO2CH3)Cr(CO)2(CX) (X = O,S)

The pressure-tuning Raman spectra of the two methylbenzoate complexes, (η⁶-C₆H₅CO₂CH₃)Cr(CO)₂(CX) (X = O, S), have been examined up to ～35 kbar. Structural changes occurred for both complexes in the 10–15 kbar pressure range, most probably as the result of second-order phase transitions. From the observed pressure dependences, replacement of a CO group in the piano-stool (η⁶-C₆H₅CO₂CH₃)Cr(CO)₃ molecule by a CS group has a marked influence on the Cr-arene ring vibrational modes, and the arene ring clearly plays a role in determining the nature of the Cr-CO and Cr-CS bonding interactions.     

Ca+RBr→CaBr+R(R=CH3,C2H5,n-C3H7)反应的矢量相关和产物的转动取向

采用准经典轨线方法研究了碰撞反应 Ca RBr(R=CH_3,C_2H_5 和 n-C_3H_7)的矢量相关性质和产物 CaBr 分子的转动取向.计算了不同碰量相关撞能情况下产物分子的转动取向参数和反应物与产物之间的矢分布几率函数.矢量相关由角分布函数 P(θ_r)!P(φ_r)和 P(θ_r,φ_r)以及极化相关微分截面来描述.Ca CH_3Br 反应产物 CaBr 的 P(θ_r)峰值大于 Ca C_2H_5Br 和 Ca n-C_3H_7Br 反应产物 CaBr 的 P(θ_r)峰值.对于反应 Ca RBr 的 P(θ_r)在φ_=3π/2处的峰值明显大于φ_r=π/2处的峰值.计算结果表明,在碰撞反应过程中,产物 CaBr 分子的转动角动量不仅发生取向,而且沿着垂直于散射面方向发生定向：产物 CaBr 分子强烈地沿着反应物相对速度方向向前散射；产物分子转动角动量的定向和取向将不同程度地影响产物的散射方向.     

Relativistic Description of 3He (e, e�� p)2H

The relativistic distorted-wave impulse approximation is used to describe the ³He(e, e?? p)²H process. We describe the ³He nucleus within the adiabatic hyperspherical expansion method with realistic nucleon-nucleon interactions. The overlap between the ³He and the deuteron wave functions can be accurately computed from a three-body calculation. The nucleons are described by solutions of the Dirac equation with scalar and vector (S?CV) potentials. The wave function of the outgoing proton is obtained by solving the Dirac equation with a S?CV optical potential fitted to elastic proton scattering data on the residual nucleus. Within this theoretical framework, we compute the cross section of the reaction and other observables like the transverse-longitudinal asymmetry, and compare them with the available experimental data measured at JLab.     

Electron spin resonance spectrum of radicals in γ-irradiated trimethyl phosphite: P(OMe)4, HP(OMe)3, P(OMe)2, (MeO)3P-P(OMe)3 + and H2COP(OMe)2

The infra-red spectra of 1 : 1 complexes between benzene and chlorine, bromine, and iodine chloride have been studied, with the complexes isolated in a nitrogen matrix at 20 K. The results are interpreted as evidence for an oblique complex structure, with the halogen molecule interacting mainly with one of the C=C bonds.     

Comparative spectroscopic investigation of Yb3x Y3(1 ? x )Al5O12 (x = 3, 5, 10 and 15%) transparent ceramics

Transparent Yb_3x Y_{3(1 ? x} )Al₅O₁₂ (x = 3, 5, 10 and 15%) ceramics were fabricated by solid-state reaction and vacuum sintering method with a mixture of commercial Al₂O₃, Y₂O₃ and Yb₂O₃ powders. Ethanol and 0.5 wt % tetraethoxysilane were doped. Transparent fully dense samples with grain sizes of several micrometers were obtained by sintered at 1750 K. The absorption spectra, emission spectra and fluorescence life time of these transparent Yb_3x Y_{3(1 ? x} )Al₅O₁₂ ceramics at room temperature have been measured and calculated. The air annealed effects of Yb_3x Y_{3(1 ? x} )Al₅O₁₂ ceramics have been compared with un-annealed Yb:YAG transparent ceramics which shows the difference of the Yb³⁺ ions between annealed and unannealed Yb:YAG ceramics is less than 1%.     

[Fe3O(Ala)6(H2O)3](ClO4)7和[Fe3O(Gly)6(H2O3)(NO3)7)·3H2O]顺磁共振谱及变温磁化率研究

本文通过对[Fe 3O(Ala) 6(H 2O) 3](ClO 4) 7和[Fe 3O(Gly) 6(H 2O) 3](NO 3) 7·3H 2O的ESR谱的解析及变温磁化率的研究,得出它们的ESR谱具有各向同性的特点;朗德因子分别为2.019和1.997;两种配合物中铁离子间有反铁磁相互作用.     

双超核ΛΛ5H,ΛΛ5He,ΛΛ4H,ΛΛ4He的研究

用少体理论方法对双Λ超核ΛΛ5He(ΛΛ5H)及ΛΛ4He(ΛΛ4H)的结合能进行了计算．结果表明,ΛΛ5He(ΛΛ5H)存在稳定的束缚态. 它们的双Λ结合能分别为对的研究的初步结果表明，它存在束缚态但相对于衰变不稳定．至于，结论是它不存在束缚态．