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

J Phys Chem A. 2016 Jul 14;120(27):5136-44. doi: 10.1021/acs.jpca.6b00590. Epub 2016 Mar 11.

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.