Editorial Introduction to the Special Issue: Interpretation of Solid-State Terahertz Spectra
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Editorial Introduction to the Special Issue: Interpretation of Solid-State Terahertz Spectra Michael T. Ruggiero 1 Published online: 26 September 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Terahertz spectroscopy has proven to be an especially powerful technique for the analysis of condensed-phase dynamics. The origin of this utility lies with its direct probe of weak, often intermolecular, forces—forces that are responsible for dictating a number of important material phenomena ranging from thermal expansion to polymorphic stability. However, the interpretation of the terahertz spectra of solid-state materials represents a particularly challenging task, as the weak interactions—and associated terahertz dynamics—are highly dependent on the bulk atomic and molecular structures, with no functional group-specific transitions, unlike mid-infrared techniques. Fortunately, over the last decade, advances in quantum mechanical software packages and computational technologies have opened the door for simulations that achieve unprecedented numerical accuracy, enabling the faithful reproduction of lowfrequency dynamics and associated phenomena. When performed appropriately (i.e., with periodic boundary condition simulations), the combination of low-frequency vibrational spectroscopy and spectral assignment using ab initio methods enables incredible insight into the fundamental forces that shape the properties of condensed-phase materials. This special issue contains contributions highlighting the current state-of-the-art in this respect, featuring work that provides a strong foundation and introduction into this important area of terahertz science, ultimately serving as a valuable resource for both experts and non-experts. It contains 9 invited articles, the content of which is briefly outlined below. 1. Crystalline Molecular Standards for Low-Frequency Vibrational Spectroscopies by S. J. Dampf and T. M. Korter (Syracuse University, USA) explores a set of molecular crystals using experimental terahertz time-domain and low-frequency Raman spectroscopies, as well as the corresponding assignment using periodic density functional theory simulations, to generate a suggested set of standards for future reference. 2. Vibrational Response of Felodipine in the THz Domain: Optical and Neutron Spectroscopy versus Plane-Wave DFT Modeling by K. Łuczyńska, K. Drużbicki, T. Runka, N. Pałka, and J. Węsicki (a collaboration between Adam Mickiewicz University, Poland;
* Michael T. Ruggiero [email protected]
1
Department of Chemistry, University of Vermont, Burlington, VT 05405, USA
1282
Journal of Infrared, Millimeter, and Terahertz Waves (2020) 41:1281–1283
Frank Laboratory of Neutron Physics, Russian Federation; Poznan University, Poland; and the Military University of Technology, Poland) applies computational periodic planewave density functional theory and ab initio molecular dynamics simulations to study a polymorph of the active pharmaceutical ingredient, felodipine, in conjunction with terahert
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