An experimental and theoretical study of the valence shell photoelectron spectrum of the benzene molecule
An experimental and theoretical study of the valence shell photoelectron spectrum of the benzene molecule
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DOI：
10.1016/s0301-0104(97)00244-9
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发表时间：
1997-11-15
期刊：
影响因子：
2.3
通讯作者：
von Niessen, W
中科院分区：
文献类型：
--
作者：
Baltzer, P;Karlsson, L;von Niessen, W
本文用HeI和同步辐射研究了苯的光电子能谱。该研究涉及与单空穴价态相关的所有主要能带，以及由于多电子效应在外价区和内价区观察到的卫星结构。采用ADC（3）方法计算了多体绿色函数，得到了电离能和极强度（相对强度）的理论预测，从而便于解释实验结果。光电子角分布和分支比已确定使用单色同步辐射的光子能量范围12-120 eV。用HeI激发获得了高分辨光谱，并研究了X E-2（1g），A E-2（2g），C E-2（1u），E B-2（1u）和F（2）A（1g）离子态的振动结构。在前两个带中，Jahn-Teller活跃模式的激发被发现很重要，并且与最近的振动结构理论研究非常一致。(C)1997年Elsevier Science B.V.
The photoelectron spectrum of benzene has been studied using HeI and synchrotron radiation for the ionisation. The study involves all main bands associated with the single-hole valence states, as well as satellite structure observed in both the outer and the inner valence regions, due to many-electron effects. Many-body Green's function calculations have been carried out employing the ADC(3) approach, and theoretical predictions for the ionisation energies and pole strengths (relative intensities) have been obtained, thus facilitating the interpretation of the experimental results. Photoelectron angular distributions and branching ratios have been determined using monochromated synchrotron radiation in the photon energy range 12-120 eV. HeI excitation has been used to obtain highly resolved spectra and vibrational structure has been studied in the X E-2(1g), A E-2(2g), C E-2(1u), E B-2(1u) and F (2)A(1g) ionic states. In the first two bands excitations of Jahn-Teller active modes are found to be important and very good agreement is found with recent theoretical studies of the vibronic structure. (C) 1997 Elsevier Science B.V.