Magnetic susceptibility, heat capacity, and optical conductivity of LiPc and LiPcI

The magnetic susceptibility, using dc and electron spin resonance (ESR) methods, the specific heat, and the infrared properties of the one-dimensional molecular semiconductors lithium phthalocyanine (LiPc) and the iodinated compound LiPcI have been investigated for temperatures K. LiPc has a half-filled conduction band and is expected to be an organic metal. However, due to the strong Coulomb repulsion the system is a one-dimensional Mott-Hubbard insulator with a Hubbard gap of 0.75 eV as inferred from optical measurements. The localized electrons along the molecular stacks behave like a S = 1/2 antiferromagnetic spin chain. The spin susceptibility, as determined by ESR experiments, and the magnetic contribution to the heat capacity show a Bonner-Fisher type of behavior with an exchange constant K. LiPcI is an intrinsic narrow-gap semiconductor with an optical gap of 0.43 eV. In ESR experiments it is silent, indicating that all the unpaired electrons have been removed from the macrocycle via doping with iodine. Received: 16 June 1998 / Accepted: 14 July 1998     

尾流效应对快速双原子分子离子在固体中电荷态及分子轴取向的影响

研究了快速双原子分子离子在固体中穿行时,尾流效应对各离子电荷态以及库仑爆炸过程的影响.借助于线性介电响应理论和局域介电函数,离子之间的动力学相互作用势可以表示成对称的屏蔽库仑势和非对称的尾势.通过对分子离子上所有束缚电子的总能量进行变分和求解单个离子的运动方程,自洽地确定出分子离子中每个离子的电荷态.数值结果表明,由于尾流效应的影响,在初始穿行阶段,分子离子中导航离子的电荷数随穿行深度的增加而单调递增,而尾随离子的电荷数则随穿行深度的增加而振荡.但当穿行深度很大时,两个离子的电荷数都趋于具有相同速度的孤立离子的电荷数.此外,还发现分子轴的取向朝入射速度方向偏转     

Synthesis and comparative X-ray diffraction study of first ruthenocene-based pincer palladium complexes, PdCl[{2,5-(But 2PCH2)2C5H2}Ru(Cp′)] (Cp′ = C5H5 or C5Me5)

First ruthenocene-based palladium complexes PdCl[{2,5-(Bu^t ₂PCH₂)₂C₅H₂} Ru(Cp′)] (Cp′ = C₅H₅ (4) or C₅Me₅ (5)) were synthesized. Comparative single-crystal X-ray diffraction study of complexes 4 and 5 showed that the deviations of the cyclopentadienyl rings in these complexes from being parallel are 2.6 and 10.1°, respectively. In addition, the shift of the palladium atom relative to the plane of the metallated cyclopentadienyl ligand is 0.007 Å for 4 and 0.336 Å for 5. These differences in the structures of complexes 4 and 5 are due to close contacts between the pseudoequatorial tert-butyl groups at the phosphorus atoms and the unmetallated cyclopentadienyl ring. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 11, pp. 1879–1884, November, 2006.     

Isotopic quantum effects in liquid methanol.

Density functional calculations (B3 LYP/6-31+G*) on molecular clusters and a quantum cluster equilibrium (QCE) model were used to calculate thermodynamic and structural properties of four isotopically labeled methanol species. The method allowed the reproduction of the characteristic differences in boiling points and heats of vaporization. Structural changes were also detected and related to recent experimental findings. It was shown that isotopic effects clearly have a quantum-mechanical origin.     

On the binding energies of excitons in polar quantum well structures in a weak electric field

The binding energies of excitons in quantum well structures subjected to an applied uniform electric field by taking into account the exciton longitudinal optical phonon interaction is calculated. The binding energies and corresponding Stark shifts for Ⅲ-Ⅴ and Ⅱ-Ⅵ compound semiconductor quantum well structures have been numerically computed. The results for GaAs/A1GaAs and ZnCdSe/ZnSe quantum wells are given and discussed. Theoretical results show that the exciton-phonon coupling reduces both the exciton binding energies and the Stark shifts by screening the Coulomb interaction. This effect is observable experimentally and cannot be neglected.     

考虑量子化效应的MOSFET阈值电压解析模型

根据改进后的三角势阱场近似，并考虑量子化效应，提出了一种基于物理的阈值电压解析模型，给出了MOSFET的阈值电压解析表达式，并与经典理论和数值模拟结果进行了比较. 关键词： 量子效应 阈值电压 反型层 表面势     

醋酸泼尼松龙的荧光分析法研究

肾上腺皮质激素类药物醋酸泼尼松龙被浓H2 SO4氧化 ,生成有荧光的反应产物 ,据此建立了一种测量醋酸泼尼松龙的荧光光度分析新方法 ,考察了醇、表面活性剂和 β 环糊精对产物荧光性质的影响 ,提出了醋酸泼尼松龙被氧化及荧光增强的作用机理 ,检出限为 4 .96× 10 -7mol·L-1,荧光强度与醋酸泼尼松龙在 0～ 1.2 4× 10 -5mol·L-1浓度范围内呈良好线性关系     

Raman spectroscopy studies of structural changes in hydrated titanium and tin dioxide gels under drying

Raman spectroscopy is used in this work to reveal an increase in the size of anatase crystallites in the process of drying of hydrated titanium dioxide gel and ordering of the structure of primary particles of hydrated tin dioxide gel under drying. Raman spectra are interpreted with account of dimensional effects. It is found that mechanical stresses that arise in the materials under drying have a great effect on the structural changes found there. TERMOXIDE Research and Production Company, 624051 Zarechnyi, Sverdlovsk Region, P/O Box 94, Russia. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 64, No. 2, pp. 266–268, March–April, 1997.     

The variable viscoelasticity oscillator

The complex dynamics of a variable viscoelasticity oscillator is studied using the novel concept of Variable‐Order (VO) Calculus. The damping force in the oscillator varies continuously between the elastic and viscous regimes depending on the position of the mass. The oscillator considered here is composed of a linear spring of stiffness k that inputs a restitutive force F_k = ‐k x, a VO damper of order q(x(t)) that generates a damping force F_q = ‐c_q ??^q(x(t)) x, and a mass m. A modified Runge‐Kutta method is used in conjunction with a trapezoidal numerical integration technique to yield a second‐order accurate method for the solution of the resulting VO Differential Equation (VODE). The VO oscillator is also modelled using a Constant Order (CO) formulation where a number of CO fractional order differentials are weighted to simulate the VO behavior. The CO formulation asymptotically approaches the VO results when a relatively large number of weights is used. For the viscoelastic range of 0 ≤ q ≤ 1, the dynamics of the oscillator is well approximated by the CO formulation when 5 or more fractional terms are included (e.g., 0, 1/4, 1/2, 3/4, and 1).