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High Pressure Single Crystal Diffraction at PX^2
Published on: January 16, 2017
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XP-PCM Calculations of High Pressure Structural and Vibrational Properties of P4S3
Marco Pagliai1,2, Roberto Cammi3, Gianni Cardini2
1Scuola Normale Superiore , Piazza dei Cavalieri 7, 56126 Pisa, Italy.
The Journal of Physical Chemistry. A
|March 5, 2016
Abstract:
The structure and the vibrational properties of the P4S3 crystal at high pressures are discussed by application of the XP-PCM method. The vibrational assignment has been clarified. The structure and the electron distribution changes as a function of pressure are analyzed. The pressure effect on the vibrational frequencies is satisfactorily reproduced and discussed in terms of confinement and structure relaxation contributions.
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