Ab Initio Molecular Dynamics Study on the Electron Capture Processes of Protonated Methane (CH_5~+)

Hiroto Tachikawa; Andrew J. Orr-Ewing

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Ab Initio Molecular Dynamics Study on the Electron Capture Processes of Protonated Methane (CH_5~+)

机译：质子化甲烷（CH_5〜+）电子俘获过程的从头算分子动力学研究

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Electron capture dynamics of protonated methane (CH_5~+) have been investigated by means of a direct ab initio molecular dynamics (MD) method. First, the ground and two low-lying state structures of CH_5~+ with eclipsed C_s, staggered C_s and C_(2v) symmetries were examined as initial geometries in the dynamics calculation. Next, the initial structures of CH_5~+ in the Franck—Condon (FC) region were generated by inclusion of zero point energy and then trajectories were run from the selected points on the assumption of vertical electron capture. Two competing reaction channels were observed: CH_5~+ + e~- → CH4 + H (I) and CH_5~+ + e~- → CH3 + H2 (II). Channel II occurred only from structures very close to the s-C_s geometry for which two protons with longer C—H distances are electronically equivalent in CH_5~+. These protons have the highest spin density as hydrogen atoms following vertical electron capture of CH_5~+ and are lost as H2. On the other hand, channel I was formed from a wide structural region of CH_5~+. The mechanism of the electron capture dynamics of CH5 is discussed on the basis of the theoretical results.

机译：通过直接从头算分子动力学（MD）方法研究了质子化甲烷（CH_5〜+）的电子捕获动力学。首先，在动力学计算中，将CH_5〜+的C_s错位，C_s错位和C_（2v）对称的基态和两个低洼状态结构作为初始几何进行了检验。接下来，通过包含零点能量来生成Franck-Condon（FC）区域中CH_5〜+的初始结构，然后在假定垂直电子捕获的情况下，从选定的点开始运行轨迹。观察到两个竞争的反应通道：CH_5〜+ + e〜-→CH4 + H（I）和CH_5〜+ + e〜-→CH3 + H2（II）。通道II仅发生在非常接近s-C_s几何结构的结构中，在该结构中，具有更长CH距离的两个质子在CH_5〜+中电子等效。这些质子在垂直电子捕获CH_5〜+之后具有最高的自旋密度（氢原子），并以H2的形式丢失。另一方面，通道I由CH_5〜+的宽结构区域形成。在理论结果的基础上，讨论了CH5电子俘获动力学的机理。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第46期|共7页
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Hiroto Tachikawa; Andrew J. Orr-Ewing;
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1. Ab Initio Molecular Dynamics Study on the Electron Capture Processes of Protonated Methane (CH_5~+) [J] . Hiroto Tachikawa, Andrew J. Orr-Ewing The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第46期

机译：质子化甲烷（CH_5〜+）电子俘获过程的从头算分子动力学研究
2. Molecular dynamics simulation, ab initio calculation, and size-selected anion photoelectron spectroscopy study of initial hydration processes of calcium chloride [J] . He Zhili, Feng Gang, Yang Bin, The Journal of Chemical Physics . 2018,第22期

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3. Full Dimensional Ab Initio Dynamics Calculations of Electron Capture Processes of the H_4~+ Ion [J] . Hiroto Tachikawa The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2000,第33期

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4. Ab initio molecular dynamics simulations of molecular collisions of nitromethane [C] . Dongqing Wei, Fan Zhang, Tom K. Woo Conference of the American Phsical Society Topical Group on Shock Compression of Condensed Matter . 2002

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5. Ab-Initio and Molecular Dynamics Simulations Capturing the Thermodynamic, Kinetics, and Thermomechanical Behavior of Galvanized Low-Alloy Steel [D] . Aslam, Imran. 2018

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6. Active Site Cysteine Is Protonated in the PAD4 Michaelis Complex: Evidence from Born-Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations [O] . Zhihong Ke, Yanzi Zhou, Po Hu, -1

机译：活性位点半胱氨酸在PAD4 Michaelis复合体中质子化：来自出生 - oppenheimer AB ININIO QM / MM分子动力学模拟的证据
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8. Classical Trajectory and Statistical Adiabatic Channel Study of the Dynamics of Capture and Unimolecular Bond Fission. VII. Thermal Capture and Specific Rate Constants k(E,J) for the Dissociation of Molecular Ions [R] . Troe, J. , Ushakov, V. G. , Viggiano, A. A. 2005

机译：捕获与单分子键裂变动力学的经典轨迹与统计绝热通道研究。七。热捕获和特定速率常数k（E，J）用于分子离子的解离

Ab Initio Molecular Dynamics Study on the Electron Capture Processes of Protonated Methane (CH_5~+)

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