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Updated: Apr 18, 2026

High Resolution Phonon-assisted Quasi-resonance Fluorescence Spectroscopy
Published on: June 28, 2016
Polymorphism of resorcinol explored by complementary vibrational spectroscopy (FT-RS, THz-TDS, INS) and
Kacper Drużbicki1, Edward Mikuli, Norbert Pałka
1Department of Chemical Physics, Faculty of Chemistry, Jagiellonian University , Ingardena 3, 30-060 Cracow, Poland.
Abstract:
The polymorphism of resorcinol has been complementary studied by combining Raman, time-domain terahertz, and inelastic neutron scattering spectroscopy with modern solid-state density functional theory (DFT) calculations. The spectral differences, emerging from the temperature-induced structural phase transition, have been successfully interpreted with an emphasis on the low-wavenumber range. The given interpretation is based on the plane-wave DFT computations, providing an excellent overall reproduction of both wavenumbers and intensities and revealing the source of the observed spectral differences. The performance of the generalized gradient approximation (GGA) functionals in prediction of the structural parameters and the vibrational spectra of the normal-pressure polymorphs of resorcinol has been extensively examined. The results show that the standard Perdew, Burke, and Ernzerhof (PBE) approach along with its "hard" revised form tends to be superior if compared to the "soft" GGA approximation.
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