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.
XP-PCM Calculations of High Pressure Structural and Vibrational Properties of P4S3 / Pagliai, Marco; Cammi, Roberto; Cardini, Gianni; Schettino, Vincenzo. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - STAMPA. - 120:(2016), pp. 5136-5144. [10.1021/acs.jpca.6b00590]
XP-PCM Calculations of High Pressure Structural and Vibrational Properties of P4S3
PAGLIAI, MARCO;CARDINI, GIANNI;SCHETTINO, VINCENZO
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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