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首页> 外文期刊>The Journal of Chemical Physics >Low-energy electron collisions with thiophene
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Low-energy electron collisions with thiophene

机译:低能电子与噻吩的碰撞

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We report on elastic integral, momentum transfer, and differential cross sections for collisions of low-energy electrons with thiophene molecules. The scattering calculations presented here used the Schwinger multichannel method and were carried out in the static-exchange and static-exchange plus polarization approximations for energies ranging from 0.5 eV to 6 eV. We found shape resonances related to the formation of two long-lived π* anion states. These resonant structures are centered at the energies of 1.00 eV (2.85 eV) and 2.82 eV (5.00 eV) in the static-exchange plus polarization (static-exchange) approximation and belong to the B_1 and A_2 symmetries of the C_(2v) point group, respectively. Our results also suggest the existence of a σ* shape resonance in the B_2 symmetry with a strong d-wave character, located at around 2.78 eV (5.50 eV) as obtained in the static-exchange plus polarization (static-exchange) calculation. It is worth to mention that the results obtained at the static-exchange plus polarization level of approximation for the two π* resonances are in good agreement with the electron transmission spectroscopy results of 1.15 eV and 2.63 eV measured by Modelli and Burrow [J. Phys. Chem. A 108, 5721 (2004)10.1021/jp048759a]. The existence of the σ* shape resonance is in agreement with the observations of Dezarnaud-Dandiney [J. Phys. B 31, L497 (1998)10.1088/0953-4075/31/11/004] based on the electron transmission spectra of dimethyl(poly)sulphides. A comparison among the resonances of thiophene with those of pyrrole and furan is also performed and, altogether, the resonance spectra obtained for these molecules point out that electron attachment to π* molecular orbitals is a general feature displayed by these five-membered heterocyclic compounds.
机译:我们报告了低能电子与噻吩分子碰撞的弹性积分,动量传递和微分截面。此处介绍的散射计算使用Schwinger多通道方法,并且在0.5 eV至6 eV能量范围的静态交换和静态交换加极化近似中进行。我们发现形状共振与两个长寿命π*阴离子状态的形成有关。这些共振结构在静态交换加极化(静态交换)近似中的能量集中在1.00 eV(2.85 eV)和2.82 eV(5.00 eV)上,并且属于C_(2v)点的B_1和A_2对称性组。我们的结果还表明,通过静态交换加极化(静态交换)计算得出,B_2对称性中存在σ*形共振,具有强d波特性,位于2.78 eV(5.50 eV)附近。值得一提的是,在两个π*共振的静态交换加极化水平的近似下获得的结果与由Modelli和Burrow测得的1.15 eV和2.63 eV的电子透射光谱结果[J.物理化学A 108,5721(2004)10.1021 / jp048759a]。 σ*形共振的存在与Dezarnaud-Dandiney的观察一致。物理B 31,L497(1998)10.1088 / 0953-4075 / 31/11/004]基于二甲基(聚)硫化物的电子透射光谱。还对噻吩与吡咯和呋喃的共振进行了比较,并且总计,针对这些分子获得的共振光谱指出,电子附着至π*分子轨道是这些五元杂环化合物显示的一般特征。

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