XP-PCM Calculations of High Pressure Structural and Vibrational Properties of P4S3
详细信息 查看全文
- 作者：Marco Pagliai ; Roberto Cammi ; Gianni Cardini ; Vincenzo Schettino
- 刊名：Journal of Physical Chemistry A
- 出版年：2016
- 出版时间：July 14, 2016
- 年：2016
- 卷：120
- 期：27
- 页码：5136-5144
- 全文大小：420K
- 年卷期：0
- ISSN：1520-5215
文摘
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.