Insights on the Realgar Crystal Under Pressure from XP-PCM and Periodic Model Calculations

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 experimen...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2017-11, Vol.121 (46), p.8825-8834
Main Authors: Caratelli, Chiara, Cammi, Roberto, Chelli, Riccardo, Pagliai, Marco, Cardini, Gianni, Schettino, Vincenzo
Format: Article
Language:English
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Summary: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.
ISSN:1089-5639
1520-5215
DOI:10.1021/acs.jpca.7b08868