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

Gozem, Samer; Krylov, Anna I.

doi:10.1002/wcms.1546

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

Journal Article · 31 May 2021 · Wiley Interdisciplinary Reviews: Computational Molecular Science

DOI: https://doi.org/10.1002/wcms.1546 · OSTI ID:1785389

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^[2]

Department of Chemistry Georgia State University Atlanta Georgia USA
Department of Chemistry University of Southern California Los Angeles California USA

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

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Sponsoring Organization:: USDOE

OSTI ID:: 1785389

Journal Information:: Wiley Interdisciplinary Reviews: Computational Molecular Science, Journal Name: Wiley Interdisciplinary Reviews: Computational Molecular Science Journal Issue: 2 Vol. 12; ISSN 1759-0876

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: United States

Language:: English

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