PRESSURE AND TEMPERATURE EFFECTS IN LATTICE-DYNAMICS - THE CASE OF NAPHTHALENE

被引：26

作者：

DELLAVALLE, RG

VENUTI, E

BRILLANTE, A

机构：

[1] Dipartimento di Chimica Fisica e Inorganica, Università di Bologna, I-40136 Bologna

来源：

CHEMICAL PHYSICS | 1995年 / 198卷 / 1-2期

关键词：

D O I：

10.1016/0301-0104(95)00116-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We choose naphthalene as a model system and perform a quasi-harmonic lattice dynamics calculation. The entropic and zero-point effects due to the lattice phonons are investigated and some commonly used potential models are tested. We find that quite reliable predictions of the crystallographic structure and the phonon frequencies as a function of both temperature and pressure are feasible.

引用

页码：79 / 89

页数：11

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