FROM THE DENSITY OF STATES TO THE VELOCITY CORRELATION-FUNCTION IN LIQUIDS

被引：38
|
作者：
SEELEY, G [1 ]
KEYES, T [1 ]
MADAN, B [1 ]
机构：
[1] BOSTON UNIV,DEPT CHEM,BOSTON,MA 02215
来源：
JOURNAL OF PHYSICAL CHEMISTRY | 1992年 / 96卷 / 10期
关键词：
D O I：
10.1021/j100189a029
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：
Harmonic normal mode analysis (NMA) is used to estimate the Fourier transform, denoted f(omega), of the velocity correlation function in liquids. Increasingly good agreement between f(omega) and the NMA density of states is obtained with increasing pressure, in agreement with the contention that NMA is a powerful technique for liquids with low fluidity. The work is in the spirit of Fixman's effective harmonic approximation, in which NMA is applied to systems in which it is not literally valid.
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页码：4074 / 4076
页数：3
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