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. - (2016). [10.1021/acs.jpca.6b00590]

XP-PCM Calculations of High Pressure Structural and Vibrational Properties of P4S3

CAMMI, Roberto;
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.
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. - (2016). [10.1021/acs.jpca.6b00590]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11381/2807712
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