An algebraic approach to calculate Franck–Condon factors
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DOI: 10.1007/s10910-019-01071-8
Abstract: An algebraic approach based on unitary algebras to calculate Franck–Condon factors (FCF’s) is presented. The method is based on the unitary group approach, which consists in adding a scalar boson to the $$\nu $$ ν… read more here.
Keywords: calculate franck; franck condon; condon factors; algebraic approach ... See more keywords
Franck-Condon Models for Simulating the Band Shape of Electronic Absorption Spectra.
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DOI: 10.1021/acs.jctc.7b00325
Abstract: Band shape is an essential ingredient in the simulation of electronic absorption spectra. The excitation of multiple series of vibrational levels during an electronic excitation is a main contributor to band shapes. Here we present… read more here.
Keywords: band shape; absorption spectra; franck condon; band ... See more keywords
Probing Franck–Condon-like Excitations in Anchoring of Phthalocyanine Molecules on Au(111)
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DOI: 10.1021/acs.jpcc.7b06158
Abstract: The nuclear motions coupled with electronic excitations of reactants play an essential role in electron-induced chemical reactions. Here, we study the vibrational–electronic (vibronic) coupling effects in the anchoring of Ni-phthalocyanine molecules (NiPCs) on Au(111) using… read more here.
Keywords: condon like; like excitations; phthalocyanine molecules; franck condon ... See more keywords
Modeling the Electronic Absorption Spectra of the Indocarbocyanine Cy3
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DOI: 10.3390/molecules27134062
Abstract: Accurate modeling of optical spectra requires careful treatment of the molecular structures and vibronic, environmental, and thermal contributions. The accuracy of the computational methods used to simulate absorption spectra is limited by their ability to… read more here.
Keywords: franck condon; cy3; condon approach; absorption spectra ... See more keywords