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1,1 - 二氟乙烯的电子和正电子散射

Electron and positron scattering from 1,1-C2H2F2.

作者信息

Makochekanwa C, Kato H, Hoshino M, Bettega M H F, Lima M A P, Sueoka O, Tanaka H

机构信息

Physics Department, Sophia University, Chiyoda-ku, Tokyo 102-855, Japan.

出版信息

J Chem Phys. 2007 Apr 28;126(16):164309. doi: 10.1063/1.2723738.

Abstract

1,1-difluoroethylene (1,1-C2H2F2) molecules have been studied for the first time experimentally and theoretically by electron and positron impact. 0.4-1000 eV electron and 0.2-1000 eV positron impact total cross sections (TCSs) were measured using a retarding potential time-of-flight apparatus. In order to probe the resonances observed in the electron TCSs, a crossed-beam method was used to investigate vibrational excitation cross sections over the energy range of 1.3-49 eV and scattering angles 90 degrees and 120 degrees for the two loss energies 0.115 and 0.381 eV corresponding to the dominant C-H (nu2 and nu9) stretching and the combined C-F (nu3) stretching and CH2 (nu11) rocking vibrations, respectively. Electron impact elastic integral cross sections are also reported for calculations carried out using the Schwinger multichannel method with pseudopotentials for the energy range from 0.5 to 50 eV in the static-exchange approximation and from 0.5 to 20 eV in the static-exchange plus polarization approximation. Resonance peaks observed centered at about 2.3, 6.5, and 16 eV in the TCSs have been shown to be mainly due to the vibrational and elastic channels, and assigned to the B2, B1, and A1 symmetries, respectively. The pi* resonance peak at 1.8 eV in C2H4 is observed shifted to 2.3 eV in 1,1-C2H2F2 and to 2.5 eV in C2F4; a phenomenon attributed to the decreasing C=C bond length from C2H4 to C2F4. For positron impact a conspicuous peak is observed below the positronium formation threshold at about 1 eV, and other less pronounced ones centered at about 5 and 20 eV.

摘要

首次通过电子和正电子碰撞对1,1 - 二氟乙烯(1,1 - C₂H₂F₂)分子进行了实验和理论研究。使用减速电势飞行时间装置测量了0.4 - 1000 eV电子和0.2 - 1000 eV正电子碰撞的总截面(TCSs)。为了探测在电子TCSs中观察到的共振,采用交叉束方法研究了在1.3 - 49 eV能量范围以及90度和120度散射角下,对应于分别主导C - H(ν₂和ν₉)伸缩以及C - F(ν₃)伸缩与CH₂(ν₁₁)摇摆振动的0.115和0.381 eV这两个损失能量的振动激发截面。还报告了在静态交换近似下能量范围为0.5至50 eV以及在静态交换加极化近似下能量范围为0.5至20 eV时,使用带有赝势的施温格多通道方法进行计算得到的电子碰撞弹性积分截面。在TCSs中观察到的以约2.3、6.5和16 eV为中心的共振峰已被证明主要归因于振动和弹性通道,分别归属于B₂、B₁和A₁对称性。在C₂H₄中位于1.8 eV的π*共振峰在1,1 - C₂H₂F₂中移至2.3 eV,在C₂F₄中移至2.5 eV;该现象归因于从C₂H₄到C₂F₄的C = C键长减小。对于正电子碰撞,在约1 eV的正电子素形成阈值以下观察到一个明显的峰,以及其他以约5和20 eV为中心的不太明显的峰。

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