【摘 要】
：
The potential energy surface for the reaction of C2H3+O2 has been studied using CCSD(T)/CBS method.The stationary points on the potential energy surface were located at B3LYP//6-311++G(d,p)level of th
【机 构】
：
College of Chemistry,Sichuan University,Chengdu 610064,P.R.China
论文部分内容阅读
The potential energy surface for the reaction of C2H3+O2 has been studied using CCSD(T)/CBS method.The stationary points on the potential energy surface were located at B3LYP//6-311++G(d,p)level of theory.VRC-TST method is used to calculate the high-pressure limit rate constant of pressure independent reaction channels.RRKM-based master equation is used to calculate the pressure dependent rate constant and predict branching ratios of these channels.The computed rate constants are in good agreement with the experiment data in literature[1].The product distribution analysis shows that CHO+CH2O are the major products at low temperature,as temperature rise C2H3O+O channel becomes more important; at very high temperature the reaction producing C2H2+O2H becomes competitive.
其他文献
The structures and property of {AnO2(H2O)5}2+/{AnO2(H2O)5}+ for An = U,Np,Pu have been calculated using density function theory.[1] [2] On the basis of these work,we explored other AnVI/AnV complexes
Electrochemical water splitting to form molecular oxygen,protons,and electrons is a key step in routes for electrochemical fuel production,However,the substantial energy loss associated with electroch
The structural and electronic properties of an excess electron(EE)in the ionic liquid(IL),trimethylbutylammonium chloride and trimethylbutylammonium nitrate([N1114][Cl] and [N1114][NO3]),were explored
The structures,stabilities and chemical bonds of NM3X and NM2X2 +(M=Al and Ga; X=Si,Ge,Sn and Pb)clusters have been investigated using density functional theory(DFT).Calculated results indicate that t
A new modification to AMBER force field by incorporating coupled two-dimensional main chain torsion energy has been examined for balanced representation of secondary structures.In this modified AMBER
Systematic DFT and TDDFT calculations on the geometry,electronic structure,and absorption properties of experimentally synthesized LCn(n=1-3)used in DSSCs[1] were performed to disclose the important i
用量子分子动力学SCC-DFTB方法以及多尺度冲击技术(MSST)1和CP2K程序2,对典型猛炸药环四甲基四硝胺β-HMX(2×2×2)[100] 面(体系Ⅰ)进行不同速度(8 km/s、10 km/s、12 km/s)下的冲击加载模拟研究,发现在各种冲击速度下,体系Ⅰ分解首先断裂的均是HMX环C-N键,与先前半经验和从头计算MD研究β-HMX超胞冲击分解分解3,4有所不同。过程中产生大量活泼的H
端羟基聚丁二烯(HTPB)与甲苯二异氰酸酯(TDI)的本体固化反应体系常见于固体火箭发动机衬层中,对该固化反应机理的认识和阐述,一直未见一致1,2.为揭示其正确的反应机理,本文首先在电子微观层次上予以研究.采用密度泛函理论(DFT-B3LYP/6-31G**)方法和Gaussian程序3,对该体系的反应物、中间体、过渡态和产物进行了结构优化、频率计算并对反应自由能面和反应机理进行详细的研究和比较.
The dye regeneration mechanism involving the organic triphenylamine(TPA)dyes and cobalt-based redox mediator,[Co(bpy)3]2+/3+,were investigated using density functional theory(DFT)combined with the Mar
Ab initio and chemical kinetic study of the hydrogen atom abstraction reactions by the hydrogen radical on ethyl formate,ethyl acetate,ethyl propanoate,ethyl butanoate have been performed.Geometry opt