Spectrum simulation and decomposition with nuclear ensemble: formal derivation 
and application to benzene, furan and 2-phenylfuran

Crespo-Otero, Rachel; Barbatti, Mario Cesar

doi:10.1007/s00214-012-1237-4

Datensatz

DATENSATZ AKTIONENEXPORT

Zur Ablage hinzufügen

Lokale TagsFreigabegeschichteDetailsÜbersicht

Freigegeben

Zeitschriftenartikel

Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran

MPG-Autoren

/persons/resource/persons58496

Crespo-Otero, Rachel
Research Group Barbatti, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

/persons/resource/persons58410

Barbatti, Mario Cesar
Research Group Barbatti, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

Externe Ressourcen

Es sind keine externen Ressourcen hinterlegt

Volltexte (beschränkter Zugriff)

Für Ihren IP-Bereich sind aktuell keine Volltexte freigegeben.

Volltexte (frei zugänglich)

Es sind keine frei zugänglichen Volltexte in PuRe verfügbar

Ergänzendes Material (frei zugänglich)

Es sind keine frei zugänglichen Ergänzenden Materialien verfügbar

Zitation

Crespo-Otero, R., & Barbatti, M. C. (2012). Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran. Theoretical Chemistry Accounts, 131(6): 1237, pp. 1237. doi:10.1007/s00214-012-1237-4.

Zitierlink: https://hdl.handle.net/11858/00-001M-0000-000E-ED26-1

Zusammenfassung

A formal derivation of the nuclear-ensemble method for absorption and emission spectrum simulations is presented. It includes discussions of the main approximations employed in the method and derivations of new features aiming at further developments. Additionally, a method for spectrum decomposition is proposed and implemented. The method is designed to provide absolute contributions of different classes of states (localized, diffuse, charge-transfer, delocalized) to each spectral band. The methods for spectrum simulation and decomposition are applied to the investigation of UV absorption of benzene, furan, and 2-phenylfuran, and of fluorescence of 2-phenylfuran.