Density Functional Study on the Mechanism of Collision Reaction among Protons, N2 and Water Vapor

The mechanism of collision reaction among protons, N2 and water vapor was theoretically studied using Density Functional Theory. The geometries of reactants, transition states, intermediates and products were optimized at the B3LYP/6-311 G^** level by the BERNY gradient analysis method. Transition states and intermediates have been identified by vibrational frequency analysis. The relationship among reactants, intermediates, transition states and products was affirmed by IRC calculation. The variations of energy and geometry along the IRC-determined reaction paths were described. The possible reaction pathways were represented and the optimal one was decided from the viewpoint of energy.     

利用红外光谱构建抚顺煤大分子结构模型

为研究低阶煤的转化机理,需对其大分子结构进行深入的研究。本文在分析抚顺长焰煤的元素组成和红外光谱的基础上,利用谱图分峰的手段对红外谱图进行分峰,并计算出芳氢率、H/C、侧链长度和芳碳率等结构参数,最后用ChemOffice Ultra 2010软件进行绘制大分子结构模型,通过不断调整各原子的链接形式,使模型的元素组成及各项结构参数接近测试值,最终得到的抚顺长焰煤模型的分子式为C194H193CaN3O27。     

简并基态高分子的极化

在基态非简并 (Non degenerategroundstate ,NDGS)的高分子中 ,非简并的两个态的能量差导致了自陷激子 (Self trappedexciton ,STE)和自陷双激子 (Self trappedbiexciton ,STB) .由于自陷双激子的极化率是负的 ,基态非简并的高分子中能产生光致极化反转 (Photoinducedpolarizationreversion ,PPR) .最近 ,合成出具有优良的发光性能的共轭高分子PDPA(双取代聚乙炔 ) ,这是一种具有简并基态的高分子 ,简并态之间没有能量差 ,激发态是孤子 反孤子对 (s - s) ,而不是自陷激子和自陷双激子 .本文将证明这种具有简并基态的高分子也能产生负极化和光致极化反转 .     

高温超导转变温度电输运测量的影响因素研究

介绍了一种基于小型制冷机的高温超导转变温度测量装置,并且探究了在这套装置基础上进行实验所需要的测试条件。实验包括三项内容:(1)比较了电流换向法、三点Delta法以及偏置欧姆法三种消除热电势的方法,并最终决定采用适合本装置的电流换向法进行测量;(2)对通入样品的测试电流大小对测试的影响进行了研究,进而确定了进行高温超导材料转变温度测试时所通入电流的范围;(3)对钇系和铊系两种高温铜氧化物超导体进行反复测量,确定最大重复性误差小于0.4K。     

松毛虫性信息素前体（426E）-十一碳二烯醛的合成

从简单原料乙炔出发，通过炔对丙烯醛的加成得到7-溴代-(4z，6E）-庚二烯醛，经乙二醇保护、Pd催化偶联、水解等步骤立体选择性地得到松毛虫性信息素前体(4Z，6E）-十一碳二烯醛．     

Photoexcitation of Bipolarons in Conducting Polymers

We theoretically study the photoexcitation process in a conducting polymer with a non-degenerate ground state,where the carrier with out spin is a bipolaron.The dynamical simulation reveals a photoinduced phenomenon in which a positive bipolaron is split into two polarons by absorbing one photon.The relaxation time of this photoinduced bipolaron split is about 40fs.It is predicted that this photoinduced phenomenon can be detected experimentally by observing the change of magnetic susceptibility.     

重离子碰撞的两体关联输运理论

对中能重离子碰撞的两体关联输运理论、它的Ｈｉｅｒａｒｃｈｙ截断和守恒定律进行了研究．该理论包括了时间相关的平均场、两体关联和Ｐａｕｌｉ原理，并且时间相关的平均场和两体关联动力学之间在自洽耦合和非耦合两种情况下进行了数值计算和讨论．初步计算结果表明，两体关联输运理论能对重离子碰撞动力学过程进行合理的描述，总粒子数、总动量和总能量基本上守恒，从而表明该理论是一个很有发展前景的输运理论． The Two body Correlation Transport Theory (TBCTT), its several hierarchy truncations and conservation laws for intermediate energy heavy ion collision have been investigated. This approach contains time dependent mean field, two body correlation effects and Pauli principle, the self consistent coupling between time dependent mean field and two body correlation dynamics is emphasized and preserved in realistic numerical calculation by a set of coupled dynamical equations...