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Simulation of the VUV Absorption Spectra of Oxygenates and Hydrocarbons: A Joint Theoretical-Experimental Study.
Bralick, Addison K; Mitchell, Erica C; Doner, Anna C; Webb, Annabelle R; Christianson, Matthew G; Turney, Justin M; Rotavera, Brandon; Schaefer, Henry F.
Afiliación
  • Bralick AK; Department of Chemistry, University of Georgia, 302 East Campus Road, Athens, Georgia 30602, United States.
  • Mitchell EC; Center for Computational Quantum Chemistry, University of Georgia, 1004 Cedar Street, Athens, Georgia 30602, United States.
  • Doner AC; Department of Chemistry, University of Georgia, 302 East Campus Road, Athens, Georgia 30602, United States.
  • Webb AR; Center for Computational Quantum Chemistry, University of Georgia, 1004 Cedar Street, Athens, Georgia 30602, United States.
  • Christianson MG; Department of Chemistry, University of Georgia, 302 East Campus Road, Athens, Georgia 30602, United States.
  • Turney JM; Department of Chemistry, University of Georgia, 302 East Campus Road, Athens, Georgia 30602, United States.
  • Rotavera B; Department of Chemistry, University of Georgia, 302 East Campus Road, Athens, Georgia 30602, United States.
  • Schaefer HF; Center for Computational Quantum Chemistry, University of Georgia, 1004 Cedar Street, Athens, Georgia 30602, United States.
J Phys Chem A ; 127(17): 3743-3756, 2023 May 04.
Article en En | MEDLINE | ID: mdl-37097841
Vacuum UV absorption spectroscopy is regularly used to provide unambiguous identification of a target species, insight into the electronic structure of molecules, and quantitative species concentrations. As molecules of interest have become more complex, theoretical spectra have been used in tandem with laboratory spectroscopic analysis or as a replacement when experimental data is unavailable. However, it is difficult to determine which theoretical methodologies can best simulate experiment. This study examined the performance of EOM-CCSD and 10 TD-DFT functionals (B3LYP, BH&HLYP, BMK, CAM-B3LYP, HSE, M06-2X, M11, PBE0, ωB97X-D, and X3LYP) to produce reliable vacuum UV absorption spectra for 19 small oxygenates and hydrocarbons using vertical excitation energies. The simulated spectra were analyzed against experiment using both a qualitative analysis and quantitative metrics, including cosine similarity, relative integral change, mean signed error, and mean absolute error. Based on our ranking system, it was determined that M06-2X was consistently the top performing TD-DFT method with BMK, CAM-B3LYP, and ωB97X-D also producing reliable spectra for these small combustion species.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Qualitative_research Idioma: En Revista: J Phys Chem A Asunto de la revista: QUIMICA Año: 2023 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Qualitative_research Idioma: En Revista: J Phys Chem A Asunto de la revista: QUIMICA Año: 2023 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos