自相似结构壳模型

为了扩展以简谐振子为基矢的常规壳模型（ＳＭ）计算到晕核，提出了自相似结构壳模型（ＳＳＭ）．通过对简谐振子动能项和势能项的重度规以及单粒子平均场模拟，可以得到ＳＳＭ中的单粒子轨道有态相关的圆频率，在ＳＳＭ中，晕核大的均方根半径、厚的中子皮以及Ｂｏｒｒｏｍｅａｎ晕核和的束缚态性质能够再现出来。     

有机溶剂化效应对多元配合物显色反应作用的研究 Ⅰ.有机溶剂对 M-CAS-CTMAB 体系显色反应微环境影响之初探

本文研究了有机溶剂加入后,表面活性剂增敏型体系微环境的变化。用核磁共振方法确定了有机溶剂分子与CTMAB胶束分子的作用部位。通过CTMAB溶液电导率测定及c.m.c值的测定,发现有机溶剂加入确实形成了一种新胶束。还研究了有机溶剂对显色反应速度的影响。并考察了体系微环境变化与相应显色液吸光度值的关系。我们的实验初步表明,有机溶剂的存在,改变了原有的CTMAB胶束,是增敏作用的重要因素,因而改变了发生显色反应的微环境。     

On the theoretical determination of the electron affinity of ozone

Summary Multiconfigurational electron correlation methods have been analyzed in order to theoretically compute the electron affinity (EA) of ozone. The near-degeneracy correlation effects, which are so important in O₃ and O ₃ ^– , have been described using complete active space (CAS) SCF wave functions. Remaining dynamic correlation effects are computed using second-order perturbation theory (the CASPT2 method). The best calculated adiabatic value (including zero-point energy corrections), 2.19 eV, is about 0.09 eV larger than the experimental value. Comparative studies using size-consistent coupled pair functional approaches (CPF and ACPF) have also been performed. The harmonic frequencies in O ₃ ^– have been determined to be: ₁=992, ₂=572, and ₃=879 cm^–1, which gives a zero-point energy of 0.151 eV.     

OH radical oxidation of the sorbitylfurfural furanic ring to sugar derivatives induced by radiolysis in aerobic environment

Chemical radiolytic oxidation induced by OH addition on 1-(2-furan-2-yl-5-hydroxy-6-hydroxymethyl-[1,3]dioxan-4-yl)-ethan-1,2-diol (sorbitylfurfural, SF) leads, in the presence of controlled amounts of oxygen, to a permanent functional modification of the target molecule. The yield of conversion reaches 60% of the starting material. LC-MS analysis allowed the identification, as final products, of carboxylic acids, butenal and hydroxy-furan derivatives in which the sugar chain remains unbroken, while the furanic ring is attacked first by OH and then by oxygen, giving in succession an intra-/inter-molecular rearrangement of the allylperoxyl radicals thus formed. The proposed oxidation of the furanic ring envisages the peroxyl intermediates undergoing mono- and/or bi-molecular reactions; a reaction path has been outlined and is reported here. The presence of unsaturated bonds in the final products could provide a further site for radical scavenger activity. Therefore, the fast reaction with O₂ and the rearrangement of the produced peroxyl radicals to species, which are likely to be effective OH-capturers, reinforces the antioxidant ability of SF.     

Theoretical study of the polarized electronic absorption spectra of vanadium-doped zircon

The polarized electronic absorption spectra of a blue vanadium-doped zircon single crystal, grown by the flux method, has been studied by quantum chemical (CI) calculations in order to determine the position of the V⁴⁺ dopant in the zircon host structure. Particularly, the excitation energies and polarizations of V⁴⁺ occupying alternate positions, either the zirconium or silicon position or the interstitial site 16g, have been considered. It is concluded that the observed electronic absorption spectra and the color of zirconblue can only be explained if the V⁴⁺ chromophore is placed on the respective interstitial position.     

全反射现象折射波瞬时行为的计算机展示

介绍了借助计算机代数系统Ｍａｐｌｅ实现全反射现象折射波瞬时行为动态展示的做法，讨论它的基础物理教学中的作用。     

混合表面活性剂-铬天青S与铜显色反应研究及应用

在曲拉通X-100(TritonX-100)和乳化剂(OP)存在下,基于Cu2+-铬天青S(CAS)的显色反应,建立了分光光度法测定微量铜的新方法.通过Cu2+与CAS-Triton X-100-OP形成灵敏度较高的多元配合物,来测量铜含量.络合物的最大吸收波长为618nm,表观摩尔吸光系数为ε=6.62×105L·m...     

Modelling the landing of a plane in a calculus lab

We exhibit a simple model of a plane landing that involves only basic concepts of differential calculus, so it is suitable for a first-year calculus lab. We use the computer algebra system Maxima and the interactive geometry software GeoGebra to do the computations and graphics.     

一种研究网络论坛上舆论演化的新方法

在网络论坛上,以某一话题为中心的网络舆论已经成为影响人们生活,甚至政府决策的重要因素.话题的参与者以论坛的方式组合在一起,通过相互之间信息的交互,逻辑上形成动态变化的系统.由于人类本身的适应性(对环境的适应),从而造成该系统的错综复杂,谁都无法把握该系统的发展.为此,引入复杂适应性系统的思想和方法,通过对基于论坛的网络舆论的分析,将影响该类网络舆论形成、发展的几个重要因素进行规则化.以CAS理论来构建基于论坛的网络舆论系统并研究其演化,并利用Swarm平台对该系统进行实现.实验仿真结果表明CAS理论能够有效地研究基于论坛的网络舆论,为进一步研究互联网上的网络舆论提供新的方法.