Mechanistic study and kinetic properties of the CF_3CHO＋Cl reaction

来源 :中国科学：化学英文版 | 被引量 : 0次 | 上传用户：pp6vip123

【摘要】

：

理论调查用 duallevel 为 CF3CHO + Cl 的反应在机制和动力学上被执行了直接动力学方法。势能表面信息在 MC-QCISD/3//MP2/cc-pVDZ 水平被获得，运动计算与插入内推的单个点的

【作者】

：

GAO Hong WANG Ying WANG Qin LI

【机构】

：

StateKeyLaboratolyofTheoreticalandComputationalChemistry,InstituteofTheoreticalChemistry

【出处】

：

中国科学：化学英文版

【发表日期】

：

2012年10期

【关键词】

：

化学发光反应动力学性质反应机理变分过渡态理论反应速率常数动力学计算动力学方法 C2000 direct dynamics rate constant

【基金项目】

：

supported by the National Natural Science Foundation of China （20973077, 20303007）, the Program for New Century Excellent Talents in University （NCET）

下载到本地 , 更方便阅读

下载此文赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

理论调查用 duallevel 为 CF3CHO + Cl 的反应在机制和动力学上被执行了直接动力学方法。势能表面信息在 MC-QCISD/3//MP2/cc-pVDZ 水平被获得，运动计算与插入内推的单个点的精力(VTST-ISPE ) 用变化转变状态理论被做途径。计算结果证明反应首先经由 H 抽象隧道继续，当 Cl 增加隧道由于更高的障碍是相反的时。有小弯曲的通道修正(SCT ) 的改进正规变化转变状态理论(ICVT ) 被用来计算率常数。在房间温度的理论率常数在对试验性的价值的一般同意。三参数的率常

其他文献

An accurate three-dimensional potential energy surface for the He-Na2 complex

An accurate three-dimensional potential energy surface(PES) for the He-Na2 van der Waals comple was calculated at the coupled cluster singles-and-doubles with n

期刊

VANderWAALSCOMPLEXpotentialenergysurfaceabINITIOcalculation

A highly efficient electric additive for enhancing photovoltaic performance of dye-sensitized solar

N-cetylpyridinium iodide (N-CPI) as a new electric additive for enhancing photovoltaic performance of the dye-sensitized solar cell (DSSC) was studied.It showed

期刊

DYE-SENSITIZEDsolarcellELECTRICADDITIVEphotovoltaicperformanceN-cetylpyri

The minimum heat consumption for heat-driven binary separation processes with linear phenomenologica

The optimal performance of heat-driven binary separation processes with linear phenomenological heat transfer law(q∝△(T-1)) is analyzed by taking the processe

期刊

linearPHENOMENOLOGICALHEATtransferlawheat-drivenSEPARATIONBINARYSEPARATI

Synthesis of LaFeO3 catalytic materials and their sensing properties

LaFeO3 is a p-type semiconductor catalytic material of perovskite structure (ABO3). Its magnetic and photocatalytic properties have been widely investigated,but

期刊

LAFEO3NO2COSENSINGPROPERTIESMgO-modified

Theoretical study of bifurcated bent blue-shifted hydrogen bonds CH2…Y

Ab initio quantum chemistry methods were applied to study the bifurcated bent hydrogen bonds Y… H2CZ (Z = O, S, Se) and Y…H2CZ2 (Z = F, Cl, Br) (Y = Cl-, Br-)

期刊

BIFURCATEDBENTH-BONDSblue-shiftedH-BONDStopologicalpropertyofelectronde

Synthesis,structure and nonlinear optical properties of two novel two-photon absorption chromophores

Two triphenylamine-based derivatives that can be used as two-photon absorption chromophore,tris{4-[4-(3-trifluoromethyl-3-oxopanoyl)]phenyl}amine (1) and tris{4

期刊

TWO-PHOTONabsorptiontriphenylamineDERIVATIVECHROMOPHOREcrystalSTRUCTUREtw

Some interesting CH2CH3 spin systems in several diethy

While studying the electrophilic cyclization of acetylenic malonates in synthesizing malonate indene derivatives with high regio and stereo-selectivity, we foun

期刊

ELECTROPHILICCYCLIZATIONspin-spincouplingsignalMULTIPLICITYmolecularmodel

Kinetics of FeSe2 oxidation by ferric iron and its reactivity compared with FeS2

The mobility and bioavailability of selenium is a major health and environmental issue and a main concern for geological disposal of high-level radioactive wast

期刊

反应动力学三价铁氧化作用FES生物利用度环境问题氧化还原反应速率控制步骤high-level radioactive waste disposa

Structures, stabilities, and IR and 13C-NMR spectra of dihedral fuUerenes： A density functional the

期刊

热力学稳定性密度泛函理论结构分析NMR谱二面角IR计算结果电子结构dihedral fullerene singlet and triplet

Preparation and photocatalytic activity of TiO2-coated granular activated car

TiO2 nanoparticle-coated granular activated carbon (GAC) composite photocatalysts (CPs) were suc-cessfully prepared by a molecular adsorption-deposition (MAD) m

期刊

photocatalysistitaniumdioxideGRANULARactivationcarbonCOMPOSITESmolecular

Mechanistic study and kinetic properties of the CF_3CHO＋Cl reaction

与本文相关的学术论文