Angular Dependence of Strong Field Ionization of CH3X (X = F, Cl, Br, or I) Using Time-Dependent Configuration Interaction with an Absorbing Potential

Hoerner Paul; Schlegel H. Bernhard

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Angular Dependence of Strong Field Ionization of CH3X (X = F, Cl, Br, or I) Using Time-Dependent Configuration Interaction with an Absorbing Potential

机译：CH3x（X = F，CL，BR，B或i）的强场电离的角依赖性使用与吸收电位的时间依赖性配置相互作用

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Methyl halides have been used to test basis set effects on simulations of strong field ionization using time dependent configuration interaction with an absorbing potential. Standard atom centered basis sets need to be augmented by several sets of diffuse functions on each atom so that the wave function in the strong field can interact with the absorbing potential used to model ionization. An absorbing basis of 3 s functions, 2 p functions, 3 d functions, and 1 f function is sufficient for CH3F. Large absorbing basis sets with 4 s functions, 3 or 4 p functions, 4 or 5 d functions, and 2 f functions are recommended for the heavier halogens. The simulations used static fields in the 0.035-0.07 au range to explore the angular dependence of ionization of methyl halides. CH3F ionizes mainly from the methyl group; CH3Cl and CH3Br show ionization from both the methyl group and ionizes almost exclusively from the p orbitals of the iodine. the halogen, and CH3I ionizes almost exclusively from the p(pi) orbitals of the iodine.

机译：使用时间依赖性配置相互作用与吸收潜力的时间依赖性配置相互作用，已使用甲基卤化物对基于强场电离的模拟进行测试。标准原子居中需要在每个原子上通过几组漫射功能来增强，使得强场中的波浪功能可以与用于模拟电离的吸收电位相互作用。吸收基础为3 S功能，2 P功能，3d功能和1 F功能足以进行CH3F。带有4次功能的大吸收基集，3或4个功能，4或5 D功能，较重的卤素建议使用2V功能。仿真在0.035-0.07 Au范围内使用静态场，探讨甲基卤化物电离的角度依赖性。 CH3F主要来自甲基; CH3CL和CH3BR显示来自甲基的离子化，几乎完全来自碘的P轨道。卤素和CH3I几乎完全来自碘的P（PI）轨道。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2017年第31期|共7页
作者
Hoerner Paul; Schlegel H. Bernhard;
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Wayne State Univ Dept Chem Detroit MI 48202 USA;

Wayne State Univ Dept Chem Detroit MI 48202 USA;

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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Angular Dependence of Strong Field Ionization of CH3X (X = F, Cl, Br, or I) Using Time-Dependent Configuration Interaction with an Absorbing Potential [J] . Hoerner Paul, Schlegel H. Bernhard The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2017,第31期

机译：CH3x（X = F，CL，BR，B或i）的强场电离的角依赖性使用与吸收电位的时间依赖性配置相互作用
2. Angular Dependence of Strong Field Ionization of Haloacetylenes HCCX (X = F, Cl, Br, I), Using Time-Dependent Configuration Interaction with an Absorbing Potential [J] . Hoerner Paul, Schlegel H. Bernhard The journal of physical chemistry, C. Nanomaterials and interfaces . 2018,第25期

机译：Haloacetylenes HCCX（X = F，CL，B，I）的强野电离的角度依赖性，使用与吸收电位的时间依赖性配置相互作用
3. Angular Dependence of Strong Field Ionization of 2-Phenylethyl-N,N-dimethylamine (PENNA) Using Time-Dependent Configuration Interaction with an Absorbing Potential [J] . Hoerner Paul, Li Wen, Schlegel H. Bernhard The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2020,第23期

机译：使用时间依赖性构型相互作用与吸收电位的时间依赖性配置相互作用，对2-苯基乙基-N，N-二甲胺（PenNA）的强场电离的角度依赖性
4. Scattering study of electron impact with Halomethane (CH3X, X = F, Cl, Br, I) [C] . Hitesh Yadav, Minaxi Vinodkumar, P. C. Vinodkumar International Conference on Condensed Matter and Applied Physics . 2020

机译：用卤素的电子撞击散射研究（CH3x，X = F，CL，Br，I）
5. TOPICS IN THEORETICAL PARTICLE PHYSICS. (+ I. ELECTROMAGNETISM AS A STRONG INTERACTION. II. STRINGS WITH DIMENSION-DEPENDENT INTERCEPT. III. THE PARTICLE LIMIT OF FIELD THEORY- A NEW STRONG-COUPLING EXPANSION.). [D] . SIEGEL, WARREN DAVID. 1977

机译：理论粒子物理学中的主题。（+ I.电磁学作为一种强大的相互作用。II。具有尺寸依赖关系的弦。III。场论的粒子极限-一种新的强耦合扩展。）
6. An interacting quantum atom study of model SN2 reactions (X–···CH3X X = F Cl Br and I) [O] . Ibon Alkorta, Joseph C. R. Thacker, Paul L. A. Popelier -1

机译：SN2模型反应（X–···CH3XX = FClBr和I）的相互作用量子原子研究
7. Angular dependence of the strong-field ionization measured in randomly oriented hydrogen molecules [O] . Magrakvelidze Maia, He Feng, De Sankar, 2009

机译：在随机取向的氢分子中测量的强场电离的角度依赖性

Angular Dependence of Strong Field Ionization of CH3X (X = F, Cl, Br, or I) Using Time-Dependent Configuration Interaction with an Absorbing Potential

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