Study on the covalence of Cu and chemical bonding in an inorganic fullerene-like molecule, [CuCl]20[Cp*FeP5]12 [Cu-(CH3CN)+2Cl-]5, by a density functional approach

The electronic structure and chemical bonding in a recently synthesized inorganic fullerene-like molecule, [CuCl]₂₀[Cp*FeP₅]₁₂[Cu-(CH₃CN) ⁺ ₂Cl⁻]₅ has been studied by a density functional approach. Geometrical optimization of the three basic structural units of the molecule is performed with Amsterdam Density Functional Program. The results are in agreement with the experiment. Localized MO’s obtained by Boys-Foster method give a clear picture of the chemical bonding in this molecule. The reason why CuCl can react with Cp*FeP₅ in solvent CH₃CN to form the fullerene-like molecule is explained in terms of the soft-hard Lewis acid base theory and a new concept of covalence.     

Study on the covalence of Cu and chemical bonding in an inorganic fullerene-like molecule, [CuCl]_(20)[Cp~*FeP_5]_(12)[Cu-(CH_3CN)_2~+Cl~-]_5, by a density functional approach

The titled inorganic fullerene-like molecule (hereafter abbreviated as IFM) was recently synthe-sized by Bai et al.[1], which attracts a lot of interests from inorganic and organometallic chemists, and questions are raised for this smart molecule: (ⅰ) Why CuCl can react with Cp*FeP5 in solvent CH3CN to form IFM? (ⅱ) What is the nature of chemical bond-ing? (ⅲ) What is the covalence of Cu in this mole-cule? In this paper we intend to answer these questions in terms of the soft-hard …     

BRD96N光调制吸收增强现象的实验研究

通过光谱响应特性实验和记录／读出图像实验，研究了基因变异型细菌视紫红质（BR_D96N）分子膜对单色光的光调制特性.发现BR_D96N分子膜在550nm—600nm范围内对调制光有吸收增强的现象，且对此范围内不同波长的单色光其调制程度有差异.利用曲线拟和方法发现550nm—600nm吸收增强的变化过程分为快过程和慢过程，其对应的时间常数分别为30s和5min.利用强度调制器的吸收强度与图像灰度之间的关系，分析了560nm—600nm范围内出现图像反转的实验现象. 关键词： 细菌视紫红质D96N分子膜 光谱响应 吸收增强现象 图像反转现象     

紫外波段CH2I2分子的光解离动力学研究

利用离子速度成像方法,研究CH2I2分子在277—305nm范围内若干波长处的光解离动力学.通过同一束激光经(2+1)共振多光子电离(REMPI)过程探测光解碎片I(2P32)和I(2P12),得到了不同激发波长处的离子速度分布图像,从而获得CH2I2光解产物的能量分配和角分布.实验发现,碎片CH2I自由基有很高的内能激发,约占总可资用能的80%,该能量分配可以较好地用冲击模型来解释.实验还发现,产物I(2P32)和I(2P12)具有很不相同的平动能分布,结合所得到的碎片能量分配和角分布,我们对碎片I(2P32)和I(2P12)生成机理进行了分析,指出CH2I2分子电子激发态的绝热和非绝热解离决定了碎片的平动能分布. 关键词： CH2I2 离子速度成像 绝热和非绝热解离     

热丝加热电流对CH薄膜沉积速率和表面形貌的影响

 热丝辅助裂解法是结合气相沉积制备聚对二甲苯薄膜和热丝化学气相沉积而形成的一种制-CH薄膜的新方法。热丝辅助裂解法的最大特点就是在保持低衬底温度情况下可以获得高沉积速率，而热丝加热电流对薄膜沉积速率和薄膜表面形貌具有重要影响。研究表明，热丝加热电流越大，薄膜沉积速率越高，在加热电流9A时，薄膜沉积速率可达0.002mm/min，同时薄膜表面粗糙度随之增加，薄膜表面也开始出现其它元素污染，因此，一般热丝加热电流选择为7A附近。     

Synthesis and characterization of isotopically enriched methylmercury (CH3201Hg+)

A simple procedure for the synthesis of an important standard, isotopically enriched methylmercury, which is not commercially available, has been established successfully. The isotopically enriched standard synthesized is utilized in conventional isotope dilution mass spectrometry (IDMS), as well as in speciated IDMS (SIDMS), for determination of the true concentration of methylmercury in environmental samples. The CH₃²⁰¹Hg⁺ standard has been synthesized from commercially available ²⁰¹HgO and tetramethyltin. The synthesis time required is 1 h at 60°C. The product is highly pure, yielding more than 90% as ²⁰¹Hg in CH₃²⁰¹Hg⁺. Hazardous dimethylmercury does not occur during this synthesis procedure. The product synthesized was analyzed using high‐performance liquid chromatography coupled with inductively coupled plasma mass spectrometry (ICP‐MS) and ICP‐MS alone in order to determine its concentration, isotopic composition and purity. The stability of the product was also evaluated for over 6 months and found to be stable at 4°C in the dark. The isotopically enriched methylmercury synthesized can be used in SIDMS and IDMS analyses as a standard. Copyright © 2003 John Wiley & Sons, Ltd.     

碰壁分子的平均速率和平均能量

本文对气体系统内的碰壁分子的平均速率和平均能量为会么会大于系统内分子的平均速率和平均能量进行了定性解释，并求出了这两类不同平均值之间的一般关系，最后针对经典理想气体算出了定量结构。     

A numerical study of time-dependent schr?dinger equation for multiphoton vibrational interaction of NO molecule, modelled as Morse oscillator, with intense far-infrared femtosecond lasers

For the NO molecule, modelled as a Morse oscillator, time-dependent (TD) nuclear Schr?dinger equation has been numerically solved for the multiphoton vibrational dynamics of the molecule under a far-infrared laser of wavelength 10503 nm, and four different intensities,I = 1 × 10⁸, 1 × 10¹³, 5 × 10¹⁶, and 5 × 10¹⁸ W cm⁻² respectively. Starting from the vibrational ground state at zero time, various TD quantities such as the norm, dissociation probability, potential energy curve and dipole moment are examined. Rich high-harmonics generation (HHG) spectra and above-threshold dissociation (ATD) spectra, due to the multiphoton interaction of vibrational motions with the laser field, and consequent elevation to the vibrational continuum, have been obtained and analysed. Dedicated to Professor C N R Rao on his 70th birthday An erratum to this article is available at .     

CH分子束的强度与CH4/He混合配比的关系及CH(A2△)振转温度的计算

为了获得CH分子束及其相关特性,以氦气为载气,利用直流脉冲放电技术产生了CH分子束.实验记录了放电时间相对于脉冲分子束不同延时CH光谱信号强度的变化,放电相对延时为460μs左右获得最大的信号强度.研究了在保持CH4/He总气压3 atm和放电电压-4 kV不变的条件下CH分子束强度与不同配比的关系,建立了理论模型,对实验数据进行了理论拟合,拟合曲线与实验结果符合较好,配比为1%(甲烷与氦的气压比为1:99)左右能够维持较稳定的放电现象和较强的放电强度而获得较强的CH自由基束流.在这一配比下对CH(A2△-X2П)(0,0)带发射光谱进行探测和分析,获得CH(A2△)转动温度和振动温度分别为2455 K和4575 K,并估计此时每个脉冲中大约包含1013～1014个CH自由基.