Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran | Health & Environmental Research Online (HERO)

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HERO ID

6930745

Reference Type

Journal Article

Title

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

Author(s)

Crespo-Otero, R; Barbatti, M; ,

Year

2012

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Journal

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
ISSN: 1432-881X
EISSN: 1432-2234

Publisher

SPRINGER

Location

NEW YORK

Volume

131

Issue

Page Numbers

1-14

Language

English

DOI

10.1007/s00214-012-1237-4

Web of Science Id

WOS:000305517600004

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84861901787&doi=10.1007%2fs00214-012-1237-4&partnerID=40&md5=7b818eb1214c4a8efb864a6a61d7d356
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Abstract

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.