Quasiclassical trajectory study of the c(1 d) + h2 reaction and isotopomeric variants: Kinetic isotope effect and cd/ch branching ratio

Joseph S.; Caridade P.J.S.B.; Varandas A.J.C.

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Quasiclassical trajectory study of the c(1 d) + h2 reaction and isotopomeric variants: Kinetic isotope effect and cd/ch branching ratio

机译：c（1 d）+ h2反应和同分异构体变体的准经典轨迹研究：动力学同位素效应和cd / ch分支比

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The recently proposed ab initio single-sheeted double many-body expansion potential energy for the methylene molecule has been used to perform quasiclassical trajectory (QCT) calculations for the title reaction. Thermal and initial state-specific (v = 0, j = 0) rate constants for the C(~1D) + H_2/HD/D_2 reactions have been obtained over a wide range of temperatures. Cross sections for the reaction C(~1D) + H _2 and its deuterated isotopes have also been calculated, as well as the CD/CH branching ratios for the C(~1D) + HD reaction. It is found that the CD + H product channel in the C(~1D) + HD reaction is preferred relative to the CH + D channel. The estimated rate constants are predicted to be in the order k_(H2) > k_(HD) > k_(D2) and the calculated cross sections and rate constants compared with available theoretical and experimental data.

机译：最近提出的亚甲基分子的从头算起的单层双多体膨胀势能已用于进行标题反应的准经典轨迹（QCT）计算。已经在很宽的温度范围内获得了C（〜1D）+ H_2 / HD / D_2反应的热和初始状态特定的（v = 0，j = 0）速率常数。还计算了反应C（〜1D）+ H _2及其氘代同位素的截面，以及C（〜1D）+ HD反应的CD / CH支化比。发现相对于CH + D通道，在C（〜1D）+ HD反应中CD + H产物通道是优选的。预计估计的速率常数为k_（H2）> k_（HD）> k_（D2），并将计算的横截面和速率常数与可用的理论和实验数据进行比较。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2011年第27期|共9页
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Joseph S.; Caridade P.J.S.B.; Varandas A.J.C.;
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1. Quasiclassical trajectory study of the c(1 d) + h2 reaction and isotopomeric variants: Kinetic isotope effect and cd/ch branching ratio [J] . Joseph S., Caridade P.J.S.B., Varandas A.J.C. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2011,第27期

机译：c（1 d）+ h2反应和同分异构体变体的准经典轨迹研究：动力学同位素效应和cd / ch分支比
2. Quasiclassical trajectory study of the H+ClF->F+HCl,Cl+HF and F+HCL->Cl+HF reactions and their deuterium isotope variants on a new (~2A')ab initio potential energy surface [J] . Sayos R. Physical chemistry chemical physics: PCCP . 2000,第4期

机译：在新的（〜2A'）ab初始势能面上H + ClF-> F + HCl，Cl + HF和F + HCL-> Cl + HF反应及其氘同位素变体的准经典轨迹研究
3. Cross sections of the O++H-2 - OH++H ion-molecule reaction and isotopic variants (D-2, HD): Quasiclassical trajectory study and comparison with experiments [J] . Martinez R, Sierra JD, Gonzalez M The Journal of Chemical Physics . 2005,第17期

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6. Evidence for the general base mechanism in carboxypeptidase A-catalyzed reactions: partitioning studies on nucleophiles and H2(18)O kinetic isotope effects. [O] . R Breslow, J Chin, D Hilvert, 1983

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7. Can quasiclassical trajectory calculations reproduce the extreme kinetic isotope effect observed in the muonic isotopologues of the H + H2 reaction? [O] . Jambrina, P. G., García, Ernesto, Herrero, Víctor J., 2013

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8. Gas Phase Reaction Kinetics of O-Atoms with (CH3)2NNH2, CH3NHNH2 and N2H4, and Branching Ratios of the OH Product. [R] . Vaghjiani, G. L. 2001

机译：O-原子与（CH3）2NNH2，CH3NHNH2和N2H4的气相反应动力学，以及OH产物的支化比。

Quasiclassical trajectory study of the c(1 d) + h2 reaction and isotopomeric variants: Kinetic isotope effect and cd/ch branching ratio

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