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Title: The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling

Abstract

Abstract A molecule's spectrum encodes information about its structure and electronic properties. It is a unique fingerprint that can serve as a molecular ID. Quantum chemistry calculations provide key ingredients for interpreting spectra, but modeling the spectra rarely ends there; it requires additional steps that entail combined treatments of electronic and nuclear degrees of freedom and account for specifics of the experimental setup (light energy, polarization, averaging over molecular orientations, temperature, etc.). This Software Focus article describes the ezSpectra suite, which currently comprises two stand‐alone open‐source codes: ezFCF and ezDyson . ezFCF calculates Franck–Condon factors, which yield vibrational progressions for polyatomic molecules, within the double‐harmonic approximation. ezDyson calculates absolute cross‐sections for photodetachment/photoionization processes and photoelectron angular distributions using Dyson orbitals computed by a quantum chemistry program. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Theoretical and Physical Chemistry > Spectroscopy Software > Simulation Methods

Authors:
ORCiD logo [1]; ORCiD logo [2]
+ Show Author Affiliations
  1. Department of Chemistry Georgia State University Atlanta Georgia USA
  2. Department of Chemistry University of Southern California Los Angeles California USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1785389
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Wiley Interdisciplinary Reviews: Computational Molecular Science
Additional Journal Information:
Journal Name: Wiley Interdisciplinary Reviews: Computational Molecular Science Journal Volume: 12 Journal Issue: 2; Journal ID: ISSN 1759-0876
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
United States
Language:
English

Citation Formats

Gozem, Samer, and Krylov, Anna I. The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling. United States: N. p., 2021. Web. doi:10.1002/wcms.1546.
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Gozem, Samer, & Krylov, Anna I. The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling. United States. https://doi.org/10.1002/wcms.1546
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Gozem, Samer, and Krylov, Anna I. Mon . "The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling". United States. https://doi.org/10.1002/wcms.1546.
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@article{osti_1785389,
title = {The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling},
author = {Gozem, Samer and Krylov, Anna I.},
abstractNote = {Abstract A molecule's spectrum encodes information about its structure and electronic properties. It is a unique fingerprint that can serve as a molecular ID. Quantum chemistry calculations provide key ingredients for interpreting spectra, but modeling the spectra rarely ends there; it requires additional steps that entail combined treatments of electronic and nuclear degrees of freedom and account for specifics of the experimental setup (light energy, polarization, averaging over molecular orientations, temperature, etc.). This Software Focus article describes the ezSpectra suite, which currently comprises two stand‐alone open‐source codes: ezFCF and ezDyson . ezFCF calculates Franck–Condon factors, which yield vibrational progressions for polyatomic molecules, within the double‐harmonic approximation. ezDyson calculates absolute cross‐sections for photodetachment/photoionization processes and photoelectron angular distributions using Dyson orbitals computed by a quantum chemistry program. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Theoretical and Physical Chemistry > Spectroscopy Software > Simulation Methods},
doi = {10.1002/wcms.1546},
journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
number = 2,
volume = 12,
place = {United States},
year = {Mon May 31 00:00:00 EDT 2021},
month = {Mon May 31 00:00:00 EDT 2021}
}
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