title: XP-PCM Calculations of High Pressure Structural and Vibrational Properties of P4S3.
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.
authors.affiliation: Scuola Normale Superiore , Piazza dei Cavalieri 7, 56126 Pisa, Italy.|Dipartimento di Chimica, Università di Firenze , Via della Lastruccia 3, 50019 Sesto Fiorentino, Italy.
authors.forename: Marco
authors.initials: M
authors.lastname: Pagliai
authors.affiliation: Dipartimento di Chimica, Università degli Studi di Parma , Parco Area delle Scienze 17/A, 43124 Parma, Italia.
authors.forename: Roberto
authors.initials: R
authors.lastname: Cammi
authors.affiliation: Dipartimento di Chimica, Università di Firenze , Via della Lastruccia 3, 50019 Sesto Fiorentino, Italy.
authors.forename: Gianni
authors.initials: G
authors.lastname: Cardini
authors.affiliation: Dipartimento di Chimica, Università di Firenze , Via della Lastruccia 3, 50019 Sesto Fiorentino, Italy.
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Schettino