Infinite classes of anti‐mitre and 5‐sparse Steiner triple systems

In this paper, we present three constructions for anti‐mitre Steiner triple systems and a construction for 5‐sparse ones. The first construction for anti‐mitre STSs settles two of the four unsettled admissible residue classes modulo 18 and the second construction covers such a class modulo 36. The third construction generates many infinite classes of anti‐mitre STSs in the remaining possible orders. As a consequence of these three constructions we can construct anti‐mitre systems for at least 13/14 of the admissible orders. For 5‐sparse STS(υ), we give a construction for υ ≡ 1, 19 (mod 54) and υ ≠ 109. © 2005 Wiley Periodicals, Inc. J Combin Designs 14: 237–250, 2006     

解初值问题y″=g(x，y)的含参数块方法

1引言对于二阶常微分方程的初值问题y″=g(x,y),y(x_0)=y_0,y′(x_0)=y_0′,x_0(?)x(?)T(1)的数值解法的研究引起人们的广泛兴趣．对于直接积分(1),自从1976年J．D．Lambert和I．A．Waston提出二阶P-稳定方法和1978年G．Dahlquist证明P-稳定常系数线性多步方法的最高相容阶不超过2的重要结论以来,截止目前,已积累了许多高于2阶的P-稳定方法．例如,修正的Numerov方法,混合法(特殊形式RK的方法),多导法,Obrechkoff方法,显式RKN方法,单隐方法和对角隐式RKN方法等(顺便指出,文献[5,16]中所说的高阶方法的相容阶均不超过4)．所有这些方法,有些相     

在H－ZSM－5沸石上甲醇转化为汽油的初始产物分布

在Ｈ－ＺＳＭ－５沸石上甲醇转化为汽油的初始产物分布姜玄珍（浙江大学化学系，杭州３１００２７）Ｒ．Ｆ．Ｈｏｗｅ（新南威尔士大学物理化学系，澳大利亚）关键词Ｈ－ＺＳＭ－５沸石，甲醇转化汽油，产物分布以氢型ＺＳＭ－５沸石作催化剂转化甲醇为汽油（ＭＴＧ），在...     

圆二色谱中的激子手性法在有机化学中的应用

激子手性法是圆二色谱领域内,近一、二十年内发展的一种测定有机化合物绝对构型的可靠方法。本文对其基本原理及规律作一简要介绍。并以邻二醇、共轭烯酮,共轭二烯及丙烯醇为例,介绍本法在测定绝对构型中的应用。此外,本法也可用于糖类的结构研究。     

5,6—二亚甲基双环[2.2.1]庚—2—醇及其衍生物的旋光与构型

从（－）－（１Ｓ，２Ｒ，４Ｓ）－５，６－二亚甲基双环［２．２．１］庚－２－醇（Ｉ）和（－）－（１Ｓ，２Ｓ，４Ｓ）－５，６－二亚甲基双环［２．２．１］庚－２－醇（Ⅱ）出发，合成了它们的醚类和取代苯甲酸酯类光学纯的衍生物。通过［α］Ｄ测定和构型分析，发现它们是含有３个手性碳（Ｃ１，Ｃ２和Ｃ４）的桥环化合物，其旋光性与构型的关系均符合可极化度多级圆球不对称性模型。     

螺旋结构与旋光性——2.脂族链状化合物的螺旋结构和旋光性

利用弯曲键理论,详细讨论了旋光性的脂肪族链状化合物分子内存在的螺旋结构,同样是右螺是右旋的,左螺旋是左旋的。从螺旋方向可以推断旋光方向,知道旋光方向也可以推断构型。     

一类新型荧光化学敏感器形成激基缔合物的温度效应

对一类具有分子识别功能的荧光分子敏感器化合物，在水溶液中形成的分子内激基缔合物的温度效应进行了研究。进而提出该类化合物在水溶液中进行了内单体和分子内激基缔合物转化的机制。通过分析所得的热力学数据，同文献值相比较，推导出该类化合物在水溶液中可能存在的几何构型，为该类化合物在作为探针应用时提供理论依据。     

The effect of (natural) polyols on the initial colour of heavy metal- and zinc-free poly(vinyl chloride)

The propensity of (natural) polyols dispersed in heavy metal- and zinc-free PVC sheets to improve the initial colour, e.g. the colour during the first minutes of exposure to high processing temperatures (short-term stability), has been investigated. It is shown using W(Lab) values that the initial colour improves upon addition of polyols containing primary hydroxyl groups. The polyols act as HCl scavengers, presumably via an acid-catalysed S_N2 substitution of the primary hydroxyl groups by chloride ions. In contrast, polyols with only secondary or tertiary hydroxyl groups accelerate the thermal degradation of PVC. Notwithstanding, the efficacy of the (natural) polyols containing primary hydroxyl groups will be reduced if the polyol is susceptible to competitive acid-catalysed intramolecular cyclodehydration reactions under the processing conditions. This is substantiated by a comparison of the behaviour of mannitol and 3,4-di-O-methyl-d-mannitol. The methylated derivative, which is less prone to undergo intramolecular cyclodehydration, improves the initial colour of heavy metal- and zinc-free PVC sheets more significantly than mannitol itself.     

(ClAlNH)n簇合物的结构与稳定性

用量子化学从头算方法（HF／6－31G）和密度泛函理论（DFT）的B3LYP方法，以6－31G标准基组加一个极化函数，对（ClAlNH)n(n=1-10)簇合物的几何构型，电子结构和红外光谱进行了优化，并讨论了聚合反应（ClAlNH)m→(ClAlNH)n的热力学效应，结果表明，（ClAlNH)n系列簇合物的基态稳定结构为Cs(n=1),D2h(n=2),D3h(n=3),Td(n=4),Cs(n=5),D3d(n=6),Cs(n=7),S4(n=8),D3h(n=9),C2h(n=10,n=2,4,6,8,10等偶数对应的（ClAlNH)n簇化合物的结构比n等于奇数量更稳定。     

An application of second-order n-electron valence state perturbation theory to the calculation of excited states

n–electron valence state perturbation theory (NEVPT) is a form of multireference perturbation theory where all the zero-order wave functions are of multireference nature, being generated as eigenfunctions of a two–electron model Hamiltonian. The absence of intruder states makes NEVPT an interesting choice for the calculation of electronically excited states. Test calculations have been performed on several valence and Rydberg transitions for the formaldehyde and acetone molecules; the results are in good accordance with the best calculations and with the existing experimental data.Contribution to the Jacopo Tomasi Honorary Issue