화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.120, No.27, 5136-5144, 2016
XP-PCM Calculations of High Pressure Structural and Vibrational Properties of P4S3
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.