A multimode analysis of the gas-phase photoelectron spectra in oligoacenes

被引：162

作者：

Malagoli, M ^{[1
]}

Coropceanu, V

da Silva, DA

Brédas, JL

机构：

[1] Parallel Quantum Solut, Fayetteville, AR 72703 USA

[2] Georgia Inst Technol, Sch Chem & Biochem, Atlanta, GA 30332 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2004年 / 120卷 / 16期

关键词：

D O I：

10.1063/1.1687675

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present a multimode vibrational analysis of the gas-phase ultraviolet photoelectron spectra of the first ionization in anthracene, tetracene, and pentacene, using electron-vibration constants computed at the density functional theory level. The first ionization of each molecule exhibits a high-frequency vibronic structure; it is shown that this regularly spaced feature is actually the consequence of the collective action of several vibrational modes rather than the result of the interaction with a single mode. We interpret this feature in terms of the missing mode effect. We also discuss the vibronic coupling constants and relaxation energies obtained from the fit of the photoelectron spectra with the linear vibronic model. (C) 2004 American Institute of Physics.

引用

页码：7490 / 7496

页数：7

共 42 条

[1] Contributions of symmetric and asymmetric normal coordinates to the intervalence electronic absorption and resonance Raman spectra of a strongly coupled p-phenylenediamine radical cation [J].