离子对生成反应Li+I2→Li++I2-的理论研究:从头算势能面和反应几率

采用QCISD(T)方法进行了构型优化及势能面扫描.电荷布居分析采用QCISD,对Li+I₂→Li++I₂^-离子对生成反应进行了系统的从头算理论研究:(1)构筑了两电子态(离子性²B₂态和中性分子2A1态)的完全从头算势能面,找到了两电子态势能面上的最低能量反应途径及两势能曲面的交线,据此确定了离子态与中性分子态之间的最可几交叉半径(R_c^max),计算了该处电子精细结构,得到的电子亲合能和解离能与实验光谱数据相吻合;(2)用Landau-Zener公式计算了离子对生成几率,发现了散射共振态的存在,这一结果与Na+I2→Na⁺+I₂^-体系非常相似,并比较了可得到的实验数据.     

Surface Activities of Calix[4] resorcinarenes Bearing Four Hydrophobic Chains and Its Sol ubilization for Organic Compounds

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Antioxidative Effect of Schiff Bases with o-Hydroxybenzylidene Groupon Free Radical Induced Hemolysis of Human Red Blood Cell

IntroductionThe recent development of free radical biologyand medicine has provided a great deal of clinicaland experimental evidence indicating that the freeradical induced peroxidation of membrane lipids isassociated with a variety of chronic healthproblems,such as cancer,atherosclerosis andageing[1,2 ] . Both natural and synthetic antioxidantshave been used to trap peroxyl radicals and/orinitiating radicals to protect the membrane lipidsagainst free radical chain reactions,and hence mayhave…     

Bioinformatics Assisted Gene Discovery and Annotation of Human Genome

IntroductionBioinformatics is coming with Human GenomeProject(HGP) . With the explosions of sequence,structural and other information available ,bioinformatics is playing an increasingly large rolein the study of fundamental biomedical problems.At present and in the near future,it is the mainchallenge for bioinformatists to make gene dicoveryand annotation of human genome sequences whenthe vast amount of data is produced by the highthroughput genome sequencing in a large scale andautomated m…     

A New Organo-templated Layered Zincophosphate Synthesized from a Solvothermal System Containing Racemic1,2-Diaminopropane

IntroductionSince Wilson and co- workers successfullysynthesized three- dimensional microporousaluminophosphates (Al PO4 - n ) [1] in the 1 980 s,much attention has been focused on the explorationof1 - D chain,2 - D layer and3 - D open- frameworkmetal phosphates from aqueous or non- aqueoussystems.The number of metals incorporated intothe frameworks of these materials is continuouslyincreasing and the metals include Be[2 ] ,Ga[3] ,In[4 ] ,Sn[5] ,Sb[6 ] ,and the transition metals Zn[7] ,Ni…     

Effects of the Specific Area and the Thermal Stability of a Polymer on the Catalytic Activities of Polymer Immobilized Co-Pd Catalysts by SAMI

Co-Pd bimetallic catalysts immobilized with four kinds of resins with different specific areas were prepared by means of the solvated metal atom impregnation (SMAI) method. The results of the XRD and the magnetic measurement showed that as the specific area of the resin increased, the particle sizes of Co and Pd on the catalysts with the same metal content decreased, so the catalytic activity of the catalysts for the hydrogenation of diacetone alcohol as well as the reduction of oxygen on the fuel cell electrode increased. Below 140 , the conversion of diacetone alcohol increased as the reaction temperature increased, and above 140 , the conversion decreased because of the rupture of the resin.     

A Fluorescence Optical Fiber Sensor for Amrinon Using a New Oxazole Compound

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The Elastic Continuum Limit of the Tight Binding Model

The authors consider the simplest quantum mechanics model of solids,the tight binding model,and prove that in the continuum limit,the energy of tight binding model converges to that of the continuum elasticity model obtained using Cauchy-Born rule.The technique in this paper is based mainly on spectral perturbation theory for large matrices.