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Updated: Feb 19, 2026
High Pressure Single Crystal Diffraction at PX^2
Published on: January 16, 2017
Insights on the Realgar Crystal Under Pressure from XP-PCM and Periodic Model Calculations
Chiara Caratelli1, Roberto Cammi2, Riccardo Chelli1
1Dipartimento di Chimica "Ugo Schiff", Università degli Studi di Firenze , Via della Lastruccia 3, 50019 Sesto Fiorentino, Italy.
Abstract:
The spectroscopic properties of As4S4 with pressure have been computed by the quantum mechanical XP-PCM method and by density functional theory periodic calculations. The comparison has allowed the interpretation of the available experimental data. By comparison of the two methods and with experiments, we show that the XP-PCM method is able to reproduce the same behavior of the periodic calculations with much lower computational cost allowing to be adopted as a first choice computational tool for a qualitative interpretation of molecular crystals properties under pressure.
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