Tuesday, January 20, 2015

Abstract-Polymorphism of Resorcinol Explored by Complementary Vibrational Spectroscopy (FT-RS, THz-TDS, INS) and First-Principles Solid-State Computations (Plane-Wave DFT)

 Department of Chemical Physics, Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30-060 Cracow, Poland
 Department of Radiospectroscopy, Faculty of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznan, Poland
§ Frank Laboratory of Neutron Physics, Joint Institute for Nuclear Research, 141980 Dubna, Russian Federation
 Institute of Optoelectronics, Military University of Technology, Gen. S. Kaliskiego 2, 00-908 Warsaw, Poland
 Department of Technology and Chemical Physics, Institute of Chemistry, University of Natural Sciences and Humanities, 3-go Maja 54, 08-110 Siedlce, Poland
J. Phys. Chem. B, Article ASAP
DOI: 10.1021/jp507241j
Publication Date (Web): January 7, 2015
Copyright © 2015 American Chemical Society

Abstract Image
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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