Ab initio方法研究~(40)Ca~(35)Cl分子的自旋轨道耦合效应和跃迁性质

本文研究了~(40)Ca~(35)Cl分子低态的自旋轨道耦合分裂以及获得更精确的光谱常数和更高的激发态.以从头算理论为基础,使用多参考组态相互作用方法获得了该分子的势能曲线和自旋轨道分裂,之后求解径向一维薛定谔方程获得光谱常数.得到了~(40)Ca~(35)Cl分子7个Λ-S低电子态的势能曲线和永久偶极矩,以及A~2Π→~2Σ~+,1~2Δ和C~2Π→~2Σ~+,1~2Δ跃迁的跃迁偶极矩,得到的光谱常数(不管是考虑了自旋轨道耦合(SOC)还是没有考虑SOC)与实验值非常符合,且要好于之前的理论计算结果 .值得注意的是,目前的计算还首次得到了C~2Π→~2Σ+,1~2Δ跃迁的跃迁性质,为之后实验观察~(40)Ca~(35)Cl分子的高激发态光谱和跃迁性质提供有益的理论参考.     

金属卟啉的电化学性质与其催化氧化α-蒎烯性能的关系

 采用循环伏安法对一系列四苯基金属卟啉的电化学氧化还原性质进行了研究,考察了四苯基金属卟啉的第一还原电位与其催化氧化α-蒎烯性能的关系. 结果表明,各四苯基金属卟啉催化空气氧化α-蒎烯转化率的大小顺序为 TPPMnⅢCl＞TPPCoⅢCl＞TPPFeⅢCl＞TPPCuⅡ≈TPPNiⅡ≈TPPZnⅡ,除TPPCoⅢCl外,基本与其第一还原电位的大小顺序一致. 随着卟啉环上取代基供电子能力的减弱,各取代基铁卟啉和锰卟啉的第一还原电位E1值均逐渐减小,表现在催化体系中是它们越容易被还原而引发反应,催化氧化α-蒎烯的转化率逐渐升高. 四苯基铁卟啉和锰卟啉的第一还原电位E1与其卟啉环上对位取代基常数σ*之间均有良好的线性关系.     

论四大滴定理论内容整合与教材改革

提出对四大滴定理论进行整合,统一滴定过程观察量为pM′,删简功能相同或者内容相同的重复概念,围绕滴定反应稳定常数K稳定建立逻辑体系,在数学处理模式上取得一致,从而获得基本理论的统一,同时建议吸收计算机等相关学科的成果来简化并强化分析化学中的计算手段;继承并发展经典的分析化学滴定理论。     

ON THE EXPECTED DISCOUNTED PENALTY FUNCTION IN A MARKOV-DEPENDENT RISK MODEL WITH CONSTANT DIVIDEND BARRIER

This article considers a Markov-dependent risk model with a constant dividend barrier. A system of integro-differential equations with boundary conditions satisfied by the expected discounted penalty function, with given initial environment state, is derived and solved. Explicit formulas for the discounted penalty function are obtained when the initial surplus is zero or when all the claim amount distributions are from rational family. In two state model, numerical illustrations with exponential claim amounts are given.     

妙用“0·x=0”解题

我们知道:不论x取何实数时,都有0·x=0恒成立,所以要使ax=b(x为变量,a,b为常数)对于任意实数x恒成立,必须有a=0,且b=0.在一些定值、定点、轨迹和求值等问题     

Equation of State and Elastic Constants of Compressed fcc Cu

First-principles calculations of equation of state and single-crystal elastic constants of copper are carried out up to twofold compression. The Helmholtz free energies are calculated using the quasi-harmonic phonon approach based on density-functional theory within both the local density approximation and the generalized gradient approximation （GGA）. We find that the results calculated within GGA agree better with the experimental measurements in overall. The equation of state and the zero-pressure single-crystal elastic constants are close to the experimental values.