n-羟基苯甲酸(n=p,m,o)在一种新的活性基底上的SERS研究(英文)

将银纳米颗粒覆盖在覆有铟锡氧化物的导电玻璃上,可以将其作为一种新型的表面增强拉曼散射(SERS)活性基底。将三种羟基苯甲酸分子作为探针分子在这种新的基底上进行检测,得到了很好的SERS信号,从中可反映出大量分子振动信息     

Paзлoжeниe пo 1Z для чapтpи-фoкoвcкoй и кoppeляциoннoй энepгии, peлятивиcтcкич пoпpaвoк, дипoльнoгo мaтpичнoгo элeмeнтa

Energies and dipole matrix elements have been calculated for He, Li, Be, B, C, N, O, F, and Ne-like ions (configurations 1s²2sⁿ¹2pⁿ²?1s²2s^n1?12pⁿ²⁺¹). The Hartree-Fock energy, the correlation energy, and relativistic corrections were taken into account. Relativistic corrections were obtained by computing the entire quantity H_B. Numerical results are presented for energies of the terms in the form

$\text{E=E}{}_0\text{Z}{}^2\text{+ ΔE}{}_1\text{Z + ΔE}{}_2\text{+}\text{1}\text{Z}\text{ΔE}{}_3\text{+}\text{α}{}^2\text{4}\text{(E}{}_0{}^{\mathrm{p}}\text{Z}{}^4\text{+ ΔE}{}_1{}^{\mathrm{p}}\text{Z}{}^3\text{)}$

, and for the fine structure of the terms in the form

$\text{〈1s}{}^2\text{2s}{}^{\mathrm{n1}}\text{2p}{}^{\mathrm{n2}}\text{LSJ|H}{}_{\mathrm{Б}}\text{|1s}{}^2\text{2s}{}^{\mathrm{n1\prime }}\text{2p}{}^{\mathrm{n2\prime }}\text{L′S′J〉=(?1)}{}^{\mathrm{L+S\prime +J}}\text{LSJ}\text{S′L′1}\text{×}\text{α}{}^2\text{4}\text{(Z?A)}{}^3\text{[E}{}^{\mathrm{(0)}}\text{(Z ? B)+}\text{E}{}_{\mathrm{c0}}\text{]+(?1)}{}^{\mathrm{L\; +\; S\prime \; +\; J}}\text{LSJ}\text{S′L′2}\text{α}{}^2\text{4}\text{(Z?A)}{}^3\text{E}{}_{\mathrm{cc}}$

. Dipole matrix elements are required for calculation of oscillator strengths or transition probabilities. For the dipole matrix elements, two terms of the expansion in $\text{1}\text{Z}$ have been obtained. Numerical results are presented in the form P(a, a′) = (a/Z)[1 + (τ/Z)].     

¹⁵C(d,p)¹⁶C reaction and exotic behavior in ¹⁶C

We have studied the 1?C(d,p)1?C reaction in inverse kinematics using the Helical Orbit Spectrometer at Argonne National Laboratory. Prior studies of electromagnetic-transition rates in 1?C suggested an exotic decoupling of the valence neutrons from the core in that nucleus. Neutron-adding spectroscopic factors give a different probe of the wave functions of the relevant states in 1?C. Shell-model calculations reproduce both the present transfer data and the previously measured transition rates, suggesting that 1?C may be described without invoking very exotic phenomena.     

铅原子6p7s—6p^2多重态谱线

原子内部各种相互作用决定原子能级,能级结构决定其原子光谱。本文以铅原子6p7s—6p~2跃迁所辐射的多重态谱线为例,计算各能级,分析电、磁性作用强弱。原理铅原子Z=82,基态电子组态[Xe]4f~(14)5d~(10)6s~26p~2,简记6p~2,基本属于LS耦合类型,该电子组态耦合各支能级(谱项),近似地遵循。     

A modification potential method of calculating total cross sections of electrons scattering from complex molecules C2H6, C2F6, C6H6 and C6F6 at 100 eV-5000 eV

A complex optical model potential modified by incorporating the concept of bonded atom, which takes into consideration the overlapping effect of electron clouds between two atoms in a molecule, is first employed to calculate the total cross sections for electrons scattering from such complex molecules as C总交叉断面 电子散射 添加规则 原子分子碰撞 电子云total cross section, electrons scattering, additivity rule, atomic and molecular collisionProject supported by the National Natural Science Foundation of China (Grant No 10574039).2005-11-102005-11-102005-11-30A complex optical model potential modified by incorporating the concept of bonded atom, which takes into consideration the overlapping effect of electron clouds between two atoms in a molecule, is first employed to calculate the total cross sections for electrons scattering from such complex molecules as C2H6, C2F6, C6H6 and C6F6 using the aclditivity rule model at Hartree-Fock level over the energy range from 100 eV to 5000 eV. The total cross sections are quantitatively compared with those obtained by experiments wherever available, and they are in good agreement with each other over a wide energy range. It is shown that the modified potential together with the additivity rule model is completely suitable for the calculation of total cross sections of electrons scattering from such complex molecules as C2H6, C2F6, C6H6 and C6F6 above 200 eV-300 eV.     

复合物o—C6H4F2.Ar的电子S1态的内部van der Waals振动

报道了复合物ｏ－Ｃ６Ｈ４Ｆ２．Ａｒ的电子Ｓ１态内ｖａｎ ｄｅｒ Ｗａａｌｓ（ｖｄｗ）振动的实验和理论研究。在超声束中,利用双光子共振电离光谱和飞行时间质谱技术,揭示了Ｓ１←Ｓ０电子态跃迁涉及内ｖｄＷ振动的３个谱带。光谱分析表明,一＋１６．１ｃｍ＾－１是Ａｒ沿ｏ－Ｃ６Ｈ４Ｆ２分子对称面内的振动模的基频跃迁。     

范德瓦尔斯分子p—C6H4FCH3...Ar外部振动的共振双光子电离光谱

利用单色共振双光子电离光谱技术研究了ｐ－Ｃ６Ｈ４ＦＣＨ３与Ａｒ形成的范德瓦尔斯分子ｐ－Ｃ６Ｈ４ＦＣｈ３．．．Ａｒ电子太跃迁Ｏ带附近的光谱，观察到了许多谱带。分析表明，这些谱带，除来自于甲基ＣＨ３内转动跃迁外，都可以归属为Ａｒ相对于ｐ－Ｃ６Ｈ４ＦＣＨ３的振动跃迁。在用三维谐湃郛波函数一组合作为基和内德－琼斯作用的基础上，借助量子力学方法计算了ｐ－Ｃ６Ｈ４ＦＣＨ３．．．Ａｒ分子中范德瓦斯振动的能级，计     

C60,C70晶体的结构,有序—无序相变和玻璃化转变

自从Ｗ．Ｋｒａｔｓｃｈｍｅｒ等用石墨电弧法制备出克量级的Ｃ６０的方法问世以来，人们对Ｃ６０固体的性质进行了多方面的研究。本仅就Ｃ６０、Ｃ７０晶体的结构，有序－无序相变和玻璃化转变的实验和理论工作做一扼要的总结。     

Determination of 8B(p, γ )9C Reaction Rate From 9C Breakup

The astrophysical factor of the ⁸B(p, γ )⁹C reaction at zero energy, S ₁₈(0), is determined from three-body model analysis of ⁹C breakup processes. The elastic breakup ²⁰⁸Pb(⁹C,p ⁸B)²⁰⁸Pb at 65 MeV/nucleon and the one-proton removal reaction of ⁹C at 285 MeV/nucleon on C and Al targets are calculated with the continuum-discretized coupled-channels method (CDCC) and the eikonal reaction theory (ERT), respectively. As a result of the present analysis, S ₁₈(0) extracted from the two reactions shows good consistency, in contrast to in the previous studies.     

Competitive solvation of K+ by C6H6 and H2O in the K+-(C6H6)n-(H2O)m (n = 1–4; m = 1–6) aggregates

The competitive solvation of the potassium ion by benzene and water is investigated at molecular level by means of Molecular Dynamics simulations on the K⁺-(C₆H₆) _n -(H₂O) _m (n = 1–4; m = 1–6) ionic aggregates. The preference of K⁺ to bind C₆H₆ or H₂O is investigated in the range of temperatures in which isomerisation processes are likely by adding water and benzene to the K⁺-(C₆H₆) _n and K⁺-(H₂O) _m aggregates, respectively. Hydrogen bonds and the π-hydrogen bond, in spite of their weakness with respect to the K⁺-π and K⁺-H₂O interactions, play an important role in stabilising different isomers, thus favouring isomerisation processes. Accordingly with experimental information it has been found that K⁺ bind preferably C₆H₆ rather than H₂O and that the fragmentation of C₆H₆ is only observed for aggregates containing four molecules of benzene.     

在小硅化物SiX^m（X=Be,B,C,N,O,F,Ne,m=～4—＋2）中分子成…

此文用从头计算法，在ＨＦ，ＭＰ２，ＭＰ３水平下，使用基组６－３１Ｇ，６－３１＋Ｇ对ＳｉＯ的等电子分析ＳｉＸ＾ｍ（Ｘ＝Ｂｅ，Ｂ，Ｃ，Ｎ，Ｆ，Ｎｅ，ｍ＝－４～＋２）进行了几何优化，并计算了相应的平衡几何构型下的振动频率，对ＳｉＯ分子，使用ＱＣＩＳＤ（Ｔ）方法考虑了不同水平下的电相关效应，并考虑了不同其函数６－３１＋Ｇ和６－３１１＋Ｇ的影响。计算结果表明，所有分子的势能曲线都有稳定的极小值，并且键长与频     

Electronic spectra of XeNe molecules in the range 77100-90100 cm-1 near Xe* (6p, 5d, 6p’, 7s, 7p, 6d) obtained by the (3 + 1) REMPI and (2 + 1) REMPI methods

The electronic spectra of XeNe molecules in the range of 77100-90100 cm^-1 are measured by the method of laser resonance multiphoton ionization in a supersonic jet. The photoionization spectra are obtained upon two- and three-photon excitations of molecules and their ionization by the next photon. In the range of 80300-90100 cm^-1 near Xe*(5d, 6p’, 6d, 7s, and 7p), the spectra are obtained for the first time. A whole number of vibrational systems are measured in this range. The majority of vibrational systems near Xe* (5d, 6d, 7p, and 7s) are located in the red range with respect to their dissociation limits. In the blue range with respect to the dissociation limits, continua corresponding to transitions of molecules from the ground state to repulsive potential curves of excited states are detected. For a number of excited states of XeNe molecules, the vibrational analysis is performed and molecular constants are estimated.     

Reissner-Nordstr(o)m de Sitter黑洞的量子隧穿效应

运用Parikh的量子隧穿模型,研究了Reissner-Nordstr(o)m de Sitter黑洞的量子隧穿效应.结果表明,在能量守恒的条件下,黑洞外视界和宇宙视界处的粒子出射率与Bekenstein-Hawking熵有关,辐射谱不再是严格的纯热谱.     

D6h结构空间群C—G系数的计算

在晶体拉曼散射张量的计算中，晶体空间的Ｃ－Ｇ系数具有重要作用。本文利用本征函数法，计算了一大类光学材料的Ｄ６ｈ结构空间群的Ｃ－Ｇ系数，同时给出波矢选择定则和Ｃ－Ｇ序列。     

在独立α集团模型下对敲出反应16O(p,pα)12C和16O(α,2α)12C的研究

在独立α集团模型下,利用扭曲波冲量近似(DWIA),计算了实验室系下入射能量为101.5MeV的敲出反应16O(p,pα)12C和实验室系下入射能量分别为90MeV和140MeV的敲出反应16O(α,2α)12C.得到的反应截面和谱因子与实验数据基本符合,比用壳模型的结果有了一定的改进,表明独立α集团模型能较好地描述α集团敲出反应的机理.     

μ + Residual polarization in water,CS2, C6F6 and hydrocarbons under strong decoupling fields

The ⁺ decay asymmetry was measured as a function of longitudinal magnetic field (LF) between zero and 10 kG in spin decoupling experiments on muons in water, c-hexane, CS₂, C₆F₆, C₆H₆ etc. The results were compared both with the diamagnetic polarization,P _D, measured by transverse-field (TF) experiments ⁺SR, and with the asymmetry observed in ⁺ spin resonance experiments under longitudinal field. These results have been interpreted in terms of spin conversion and chemical reactions of muonium (Mu) with paramagnetic species such as free radicals in the muon track or spur. It is argued that spin-conversion reactions are responsible for the so-called missing fraction of ⁺ polarization in various media.