FCclasses3: vibrationally-resolved spectra simulated at the edge of the harmonic approximation
Entity
UAM. Departamento de QuímicaPublisher
WileyDate
2022-11-15Citation
10.1002/jcc.27027
Journal of Computational Chemistry 44.4 (2023): 626-643
ISSN
0192-8651 (print); 1096-987X (online)DOI
10.1002/jcc.27027Funded by
Ministerio de Ciencia e Innovacion, Grant/Award Number: PID2019-110091GB-I00; Ministerio de Universidades, Plan de Recuperacion, Transformación y Resiliencia, Grant/Award Number: CA2/RSUE/2021-00890; Universidad Autonoma de MadridEditor's Version
https://doi.org/10.1002/jcc.27027Subjects
Circularly polarized luminescence; Curvilinear internal coordinates; Electronic circular dichroism; Linear and nonlinear; Magnetic circular dichroism; Nonradiative rates; One-photon absorption; Time-independent and time-dependent; Vibronic spectroscopy; QuímicaRights
© 2022 The AuthorsAbstract
We introduce FCclasses3, a code to carry out vibronic simulations of electronic spectra and nonradiative rates, based on the harmonic approximation. Key new features are: implementation of the full family of vertical and adiabatic harmonic models, vibrational analysis in curvilinear coordinates, extension to several electronic spectroscopies and implementation of time-dependent approaches. The use of curvilinear valence internal coordinates allows the adoption of quadratic model potential energy surfaces (PES) of the initial and final states expanded at arbitrary configurations. Moreover, the implementation of suitable projectors provides a robust framework for defining reduced-dimensionality models by sorting flexible coordinates out of the harmonic subset, so that they can then be treated at anharmonic level, or with mixed quantum classical approaches. A set of tools to facilitate input preparation and output analysis is also provided. We show the program at work in the simulation of different spectra (one and two-photon absorption, emission and resonance Raman) and internal conversion rate of a typical rigid molecule, anthracene. Then, we focus on absorption and emission spectra of a series of flexible polyphenyl molecules, highlighting the relevance of some of the newly implemented features. The code is freely available at http://www.iccom.cnr.it/en/fcclasses/
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Google Scholar:Cerezo Bastida, Javier
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Santoro, Fabrizio
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