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首页> 外文期刊>Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature >An experimental and theoretical study of the valence shell photoelectron spectra of thiophene, 2-chlorothiophene and 3-chlorothiophene
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An experimental and theoretical study of the valence shell photoelectron spectra of thiophene, 2-chlorothiophene and 3-chlorothiophene

机译：噻吩，2-氯噻吩和3-氯噻吩的价壳光电子光谱的实验和理论研究

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摘要

The valence shell photoelectron spectra of thiophene, 2-chlorothiophene (2-Cl-Th) and 3-chlorothiophene (3-Cl-Th) have been investigated theoretically and experimentally. The third-order algebraic-diagrammatic construction approximation scheme for the one-particle Green's function has been employed to evaluate the vertical ionisation energies and spectral intensities. The ground state geometrical parameters of the three molecules have been optimised at the level of the second order Moller-Plesset perturbation theory, and standard cc-pvDZ basis sets have been used throughout. The results for the outer valence region of thiophene agree well with available experimental and theoretical data. Very satisfactory agreements have been obtained between the theoretical predictions for the photoelectron spectra of 2-Cl-Th and 3-Cl-Th and the corresponding experimental data recorded in the present study. Assignments have been proposed for the major spectral structures. In all three molecules the breakdown of the molecular orbital ionisation picture associated with the π_1 molecular orbital is discussed. Synchrotron radiation has been used to record the complete valence shell photoelectron spectra of 2-Cl-Th and 3-Cl-Th. Photoelectron angular distributions and branching ratios have been determined in the photon energy range 13-115 eV, and those for the chlorine and sulphur 3p orbitals show effects that can be attributed to Cooper minima. A high resolution photoelectron spectrum of the outer valence shell of 2-Cl-Th has been recorded using HeI radiation, and vibrational structure has been observed and analysed in the (X-tilde)~2A", (A-tilde)~2A", (B-tilde)~2A', (C-tilde)~2A" and (I-tilde)~2A' state bands.
机译：理论上和实验上研究了噻吩，2-氯噻吩（2-Cl-Th）和3-氯噻吩（3-Cl-Th）的价壳光电子能谱。单粒子格林函数的三阶代数图结构近似方案已用于评估垂直电离能和光谱强度。在二阶Moller-Plesset微扰理论的水平上，已优化了这三个分子的基态几何参数，并且始终使用标准cc-pvDZ基集。噻吩外价区的结果与现有的实验和理论数据吻合良好。在2-Cl-Th和3-Cl-Th的光电子光谱的理论预测与本研究中记录的相应实验数据之间已经获得了非常令人满意的协议。已经提出了对主要光谱结构的分配。在所有三个分子中，讨论了与π_1分子轨道相关的分子轨道电离图的分解。同步辐射已用于记录2-Cl-Th和3-Cl-Th的完整价壳光电子光谱。已经确定了在13-115 eV的光子能量范围内的光电子角分布和分支比，对于氯和硫3p轨道，这些光电子角分布和分支比显示出可归因于库珀极小值的效应。使用HeI辐射记录了2-Cl-Th外价壳的高分辨率光电子光谱，并在（X-tilde）〜2A“，（A-tilde）〜2A”中观察和分析了振动结构，（B-波浪线）〜2A'，（C-波浪线）〜2A“和（I-波浪线）〜2A'状态带。

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