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Virtual spectrometer for radicals vibrations. 1. Polyacenes and fullerenes
Published 19 Aug 2020 in physics.chem-ph and cond-mat.mes-hall | (2008.08645v2)
Abstract: A virtual vibrational spectrometer, based on efficient software exploring unrestricted Hartree-Fock approximation, has been proposed to perform computational spectroscopy of radicals. The computational device allows obtaining spectra of IR absorption and Raman scattering of large molecules. A number of test cases involving naphthalene and pentacene as well as fullerenes C60 and C70 will be discussed in order to point out strengths, limitations, and ongoing developments of the spectrometer.
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