【摘 要】
：
运用二级微扰理论探究气相条件下羟基自由基和反式2-氯乙烯基二氯胂(C2H2As Cl3)的反应机理.在MP2/6-311++G(d.p)水平下优化反应物，中间体，过渡态及产物的几何构型，并在同一理论水平下计算了各个驻点的振动频率，零点能.为得到更可靠的势能面信息，基于MP2/6-311++G(d.p)水平下优化的几何构型，采用G3和CCSD(T)的方法进行了单点能的计算.在本研究体系中，所有的能量
【机 构】
：
东北师范大学化学学院,动力电池国家地方联合工程实验室,吉林省长春市,人民大街5268号 北京防化研
论文部分内容阅读
运用二级微扰理论探究气相条件下羟基自由基和反式2-氯乙烯基二氯胂(C2H2As Cl3)的反应机理.在MP2/6-311++G(d.p)水平下优化反应物，中间体，过渡态及产物的几何构型，并在同一理论水平下计算了各个驻点的振动频率，零点能.为得到更可靠的势能面信息，基于MP2/6-311++G(d.p)水平下优化的几何构型，采用G3和CCSD(T)的方法进行了单点能的计算.在本研究体系中，所有的能量计算都是基于CCSD(T)方法的的单点能计算结果.OH与C2H2AsCl3反应包括三种反应机理，分别为直接氢提取反应机理，直接氯提取反应机理以及加成/消除反应机理，在所得势能面的基础上采用多通道RRKM理论计算了OH + C2H2AsCl3在200-2000K温度范围内的总反应和各分支反应的速率常数及各个产物通道的速率常数的分支比.计算结果显示加成/消除反应比氢提取和氯提氢反应更易进行，总反应的主要产物为通过加成/消除反应生成的AsCl2和CHClCH2O.
其他文献
To find which vibration mode probably becomes an access for electron transfer from donor(C343)to acceptor(TiO2),when there is ultra electron transfer occurring,and the configuration of donor can not h
An important application of the density matrix method to chemistry is the description of the relaxation of both vibrational and electronic excited states.[1] For this purpose the so-called Bixon-Jortn
A combined approach of the multiconfigurational perturbation theory with Rice-Ramsperger-Kassel-Marcus methodology has been employed to calculate the minimum potential energy profiles and the rates of
It is a long-standing controversy whether the whole metal clusters are saturated with dissolved carbon atoms during the growth of single-walled carbon nanotubes(SWCNTs).In current work,we are trying t
芘醇作为芘的羟基取代物其酸性随着电子态的激发而增强而被称之为“光酸”.光酸分子激发态的酸性增强来源于分子偶极矩随分子电子态激发态的变化,并且偶极矩影响着分子的光谱性质,通过理论计算芘醇的电子吸收谱及共振拉曼谱可以很好地给出芘醇分子随着光激发的偶极矩变化信息.芘醇的最低的两个ππ*电子激发态分别被称作1La 态与1Lb 态,在激发态质子转移的过程中这两个电子态的能级会发生反转：质子化态第一激发态对应
An efficient implementation of local excitation approximation(LEA)approach is presented for predicting the blueshift of the local n→π* electronic vertical excitation in condensed phase at ab initio le
Based on Bardeens perturbation theory on electron tunneling and inspired by Paz et al.s work [PRL,94,056103(2005)],a new expression for the tunneling current between the scanning tunneling microscopy(
Previous simulations of photovoltaic devices are based on classical models,which neglect the atomistic details and quantum mechanical effects besides the dependence on many empirical parameters.Here,w
Finding global minimum(GM)of material has three main difficulties:(i)high overall barrier and a large spatial separation(ii)limited reaction channels for the interconversion(iii)the large dimensionali
The hydrogen bond and halogen bond have attracted more and more attention.In this work,12 halogen bonded and 3 hydrogen bonded models are adopted to scan the potential energy surface in the second-ord