Prediction of the photoelectron spectra of C122 by computing Franck-Condon factors

Prediction of the photoelectron spectra of C122 by computing Franck-Condon factors

The computation of Franck-Condon factors plays a key role for unraveling vibronic spectra and nonradiative process of molecules. In this work the photoelectron spectra of C122 were predicted by computing Franck-Condon factors. The equilibrium geometries and harmonic vibrational frequencies of five a...

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Main Authors: Jia-Lin Chang, Ya-Chiao Wang, Mu-Fong Chang, Yun-Jhu Huang
Format: Article
Language:English
Published: AIP Publishing LLC 2019-06-01
Series:AIP Advances
Online Access:http://dx.doi.org/10.1063/1.5108848
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spelling doaj-83c7143f76e147f9afe2d408d03066ef2020-11-25T01:03:33ZengAIP Publishing LLCAIP Advances2158-32262019-06-0196065114065114-810.1063/1.5108848064906ADVPrediction of the photoelectron spectra of C122 by computing Franck-Condon factorsJia-Lin Chang0Ya-Chiao Wang1Mu-Fong Chang2Yun-Jhu Huang3Department of Science Education and Application, National Taichung University of Education, Taichung 40306, TaiwanDepartment of Science Education and Application, National Taichung University of Education, Taichung 40306, TaiwanDepartment of Computer Science, National Chiao Tung University, Hsinchu 300, TaiwanDepartment of Science Education and Application, National Taichung University of Education, Taichung 40306, TaiwanThe computation of Franck-Condon factors plays a key role for unraveling vibronic spectra and nonradiative process of molecules. In this work the photoelectron spectra of C122 were predicted by computing Franck-Condon factors. The equilibrium geometries and harmonic vibrational frequencies of five allotropes of C60C2C60 with dumbbell structures, including their cations and anions, were calculated at the B3LYP/6-31G(d) level. To facilitate the computation of Franck-Condon factors, a prescreening process for selecting transitions with stronger intensities was developed. The efficiency was further improved by rearranging the order of normal mode as the larger the maximum vibrational quantum number, the higher the order. The photoelectron spectra of C122- → C122 + e- and C122 → C122+ + e- were simulated. The simulated spectra are distinct for each molecule, indicating that the five allotropes of C122 can be identified by the experiment of photoelectron spectroscopy.http://dx.doi.org/10.1063/1.5108848
collection DOAJ
language English
format Article
sources DOAJ
author Jia-Lin Chang
Ya-Chiao Wang
Mu-Fong Chang
Yun-Jhu Huang
spellingShingle Jia-Lin Chang
Ya-Chiao Wang
Mu-Fong Chang
Yun-Jhu Huang
Prediction of the photoelectron spectra of C122 by computing Franck-Condon factors
AIP Advances
author_facet Jia-Lin Chang
Ya-Chiao Wang
Mu-Fong Chang
Yun-Jhu Huang
author_sort Jia-Lin Chang
title Prediction of the photoelectron spectra of C122 by computing Franck-Condon factors
title_short Prediction of the photoelectron spectra of C122 by computing Franck-Condon factors
title_full Prediction of the photoelectron spectra of C122 by computing Franck-Condon factors
title_fullStr Prediction of the photoelectron spectra of C122 by computing Franck-Condon factors
title_full_unstemmed Prediction of the photoelectron spectra of C122 by computing Franck-Condon factors
title_sort prediction of the photoelectron spectra of c122 by computing franck-condon factors
publisher AIP Publishing LLC
series AIP Advances
issn 2158-3226
publishDate 2019-06-01
description The computation of Franck-Condon factors plays a key role for unraveling vibronic spectra and nonradiative process of molecules. In this work the photoelectron spectra of C122 were predicted by computing Franck-Condon factors. The equilibrium geometries and harmonic vibrational frequencies of five allotropes of C60C2C60 with dumbbell structures, including their cations and anions, were calculated at the B3LYP/6-31G(d) level. To facilitate the computation of Franck-Condon factors, a prescreening process for selecting transitions with stronger intensities was developed. The efficiency was further improved by rearranging the order of normal mode as the larger the maximum vibrational quantum number, the higher the order. The photoelectron spectra of C122- → C122 + e- and C122 → C122+ + e- were simulated. The simulated spectra are distinct for each molecule, indicating that the five allotropes of C122 can be identified by the experiment of photoelectron spectroscopy.
url http://dx.doi.org/10.1063/1.5108848
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AT yunjhuhuang predictionofthephotoelectronspectraofc122bycomputingfranckcondonfactors
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