CAS Calculation of the Excited States of the Methylthio Neutral Radical and Its Ions

[Image: see text] The complete active space (CASSCF) and the multiconfiguration second-order perturbation theory (CASPT2) calculations with 6-311++G(3df,3pd) gauss basis sets are performed for several electronic states of the methylthio neutral radical and its cation and anion. Twenty-two electronic...

Descripción completa

Detalles Bibliográficos
Autores principales: Li, Butong, Li, Lulin, Wang, Yu, Peng, Ju
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7528163/
https://www.ncbi.nlm.nih.gov/pubmed/33015436
http://dx.doi.org/10.1021/acsomega.0c01883
_version_ 1783589205515960320
author Li, Butong
Li, Lulin
Wang, Yu
Peng, Ju
author_facet Li, Butong
Li, Lulin
Wang, Yu
Peng, Ju
author_sort Li, Butong
collection PubMed
description [Image: see text] The complete active space (CASSCF) and the multiconfiguration second-order perturbation theory (CASPT2) calculations with 6-311++G(3df,3pd) gauss basis sets are performed for several electronic states of the methylthio neutral radical and its cation and anion. Twenty-two electronic states are optimized in the C(s) point group. Through the vertical promotion calculations, the absorption spectral is simulated for the neutral radical. Furthermore, through the energy comparison between the neutral radical and relative ions, the ionization energy and the electronic absorption energy are understood adiabatically.
format Online
Article
Text
id pubmed-7528163
institution National Center for Biotechnology Information
language English
publishDate 2020
publisher American Chemical Society
record_format MEDLINE/PubMed
spelling pubmed-75281632020-10-02 CAS Calculation of the Excited States of the Methylthio Neutral Radical and Its Ions Li, Butong Li, Lulin Wang, Yu Peng, Ju ACS Omega [Image: see text] The complete active space (CASSCF) and the multiconfiguration second-order perturbation theory (CASPT2) calculations with 6-311++G(3df,3pd) gauss basis sets are performed for several electronic states of the methylthio neutral radical and its cation and anion. Twenty-two electronic states are optimized in the C(s) point group. Through the vertical promotion calculations, the absorption spectral is simulated for the neutral radical. Furthermore, through the energy comparison between the neutral radical and relative ions, the ionization energy and the electronic absorption energy are understood adiabatically. American Chemical Society 2020-09-18 /pmc/articles/PMC7528163/ /pubmed/33015436 http://dx.doi.org/10.1021/acsomega.0c01883 Text en This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
spellingShingle Li, Butong
Li, Lulin
Wang, Yu
Peng, Ju
CAS Calculation of the Excited States of the Methylthio Neutral Radical and Its Ions
title CAS Calculation of the Excited States of the Methylthio Neutral Radical and Its Ions
title_full CAS Calculation of the Excited States of the Methylthio Neutral Radical and Its Ions
title_fullStr CAS Calculation of the Excited States of the Methylthio Neutral Radical and Its Ions
title_full_unstemmed CAS Calculation of the Excited States of the Methylthio Neutral Radical and Its Ions
title_short CAS Calculation of the Excited States of the Methylthio Neutral Radical and Its Ions
title_sort cas calculation of the excited states of the methylthio neutral radical and its ions
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7528163/
https://www.ncbi.nlm.nih.gov/pubmed/33015436
http://dx.doi.org/10.1021/acsomega.0c01883
work_keys_str_mv AT libutong cascalculationoftheexcitedstatesofthemethylthioneutralradicalanditsions
AT lilulin cascalculationoftheexcitedstatesofthemethylthioneutralradicalanditsions
AT wangyu cascalculationoftheexcitedstatesofthemethylthioneutralradicalanditsions
AT pengju cascalculationoftheexcitedstatesofthemethylthioneutralradicalanditsions

Ejemplares similares