A Combined Crossed Molecular Beam and ab Initio Study of the Reactions C_2(X~1sum_f~+, a ~3II_i) + C_2H_4 ->n-C_4H_3(X~2A') + H(~2S_(1/2))

Nadia Balucani; Alexander M.Mebel; Yuan T.Lee; Ralf I.Kaiser

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A Combined Crossed Molecular Beam and ab Initio Study of the Reactions C_2(X~1sum_f~+, a ~3II_i) + C_2H_4 ->n-C_4H_3(X~2A') + H(~2S_(1/2))

机译：C_2（X〜1sum_f〜+，〜3II_i）+ C_2H_4-> n-C_4H_3（X〜2A'）+ H（〜2S_（1/2））的交叉交叉分子束和从头算研究

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The reactions of the dicarbon cluster C_2 in the ~1sum_g~+ singlet ground state and ~3#PI#_u triplet state with the simplest alkene ethylene, C_2H_4, were unraveled under single collision conditions using the crossed molecular beam method with mass spectrometric detection. Our experimental data revealed the presence of a C_2 versus H substitution pathway leading to C_4H_3 isomer(s) via bound C_4H_4 intermediates. The crossed beam results were combined with ab initio electronic structure calculations of the relevant stationary points which disclose that the formation of the n-C_4H_3 (X~2A') product can take place through different reaction pathways via three- and four-membered ring structures. Based on electronic structure and RRKM calculations, the cyclobutyne molecule in its triplet electronic state should be a key intermediate in the C_29a~3#PI#_u) reaction.

机译：在单碰撞条件下，采用交叉分子束质谱联用质谱检测法，揭示了〜1sum_g〜+单重态基态和〜3＃PI＃_u三重态的二碳簇C_2与最简单的烯烃C_2H_4的反应。我们的实验数据表明存在通过结合的C_4H_4中间体导致C_4H_3异构体的C_2对H取代途径。交叉束结果与相关固定点的从头算电子结构计算相结合，该计算揭示了n-C_4H_3（X〜2A'）产物的形成可以通过三元和四元环结构通过不同的反应途径进行。根据电子结构和RRKM计算，处于三重态电子状态的环丁炔分子应该是C_29a〜3＃PI＃_u）反应的关键中间体。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2001年第43期|共6页
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Nadia Balucani; Alexander M.Mebel; Yuan T.Lee; Ralf I.Kaiser;
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中图分类物理化学（理论化学）、化学物理学;
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1. A Combined Crossed Molecular Beam and ab Initio Study of the Reactions C_2(X~1sum_f~+, a ~3II_i) + C_2H_4 ->n-C_4H_3(X~2A') + H(~2S_(1/2)) [J] . Nadia Balucani, Alexander M.Mebel, Yuan T.Lee, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第43期

机译：C_2（X〜1sum_f〜+，〜3II_i）+ C_2H_4-> n-C_4H_3（X〜2A'）+ H（〜2S_（1/2））的交叉交叉分子束和从头算研究
2. A Combined Crossed Beam and Ab Initio Investigation of the Gas Phase Reaction of Dicarbon Molecules (C_2; X~1Σ_g+/a~3Π_u) with Propene (C_3H_6; X~1A′): Identification of the Resonantly Stabilized Free Radicals 1- and 3?Vinylpropargyl [J] . Beni B. Dangi, Surajit Maity, Ralf I. Kaiser, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2013,第46期

机译：交叉束和从头算相研究二碳分子（C_2; X〜1Σ_g+ / a〜3Π_u）与丙烯（C_3H_6; X〜1A'）的气相反应：共振稳定自由基1和3的鉴定？乙烯基炔丙基
3. Combined crossed molecular beams and ab initio investigation of the formation of carbon-bearing molecules in the interstellar medium via neutral-neutral reactions [J] . Kaiser RI., Stranges D., Head-Gordon M., Faraday discussions . 1998,第109期

机译：结合的交叉分子束和通过中立-中性反应从头开始研究星际介质中含碳分子的形成
4. Ab initio molecular dynamics simulations on high-temperature reaction rates of reactions KO+CO==K+CO_2, KO+C==K+CO, and K_2O+CO_2==K_2CO_3 [C] . Dong Yanhua, Li Xiaojia International Conference on Advanced Material and Manufacturing Science . 2014

机译：AB Initio分子动力学模拟反应高温反应速率KO + CO == K + CO_2，KO + C == k + CO，K_2O + CO_2 == K_2CO_3
5. Mechanism of NAD(P)H:quinone reductase: Ab initio studies of reduced flavin and combine ab initio and molecular mechanics analysis of the hydride transfer. [D] . Cavelier, German. 2002

机译：NAD（P）H：醌还原酶的机制：从头算研究黄素还原，并结合从头算和分子力学分析氢化物转移。
6. Ab Initio Molecular Dynamics Simulation Study on the Stereo Reactions between Atomic Oxygen Anion and Methane [O] . Weihua Wang, Wenling Feng, Wenliang Wang, 2018

机译：原子氧阴离子与甲烷之间立体反应的从头算分子动力学模拟研究
7. I. State-selected study of ion-molecule reactions using tandem molecular beam photoionization mass spectrometry; II. Absolute spin-orbit-state excitation cross sections for the reactions Ar+(2P3/2 ) + Ar(1S0) and Ar+(2P3/2) + N2(X~, v=0) [O] . Shao, Jian-dong 1986

机译：一，使用串联分子束光电离质谱技术对离子-分子反应进行的国家选择研究；二。反应Ar +（2P3 / 2）+ Ar（1S0）和Ar +（2P3 / 2）+ N2（X〜，v = 0）的绝对自旋轨道激发截面
8. I. State-Selected Study of Ion-Molecule Reactions Using Tandem Molecular Beam Photoionization Mass Spectrometry. II. Absolute Spin-Orbit-State Excitation Cross Sections for the Reactions Ar sup + ( sup 2 P/sub 3/2/) + Ar( sup 1 S [R] . Shao, J. D. 1986

机译：I.使用串联分子束光电离质谱法的离子 - 分子反应的状态选择研究。 II。反应的绝对自旋轨道状态激发截面ar sup +（sup 2 p / sub 3/2 /）+ ar（sup 1 s）

A Combined Crossed Molecular Beam and ab Initio Study of the Reactions C_2(X~1sum_f~+, a ~3II_i) + C_2H_4 ->n-C_4H_3(X~2A') + H(~2S_(1/2))

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