RIGOROUS BOUNDS FOR THERMODYNAMIC PROPERTIES OF HARMONIC SOLIDS

被引：41
作者：
WHEELER, JC
GORDON, RG
机构：
[1] Department of Chemistry, Harvard University, Cambridge
[2] Department of Chemistry, University of California, San Diego, San Diego, CA
来源：
JOURNAL OF CHEMICAL PHYSICS | 1969年 / 51卷 / 12期
关键词：
D O I：
10.1063/1.1671984
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：
A procedure for obtaining rigorous bounds to thermal properties of harmonic solids from moments of the frequency distribution is presented, and methods for improving these bounds when low-frequency expansion coefficients for the frequency distribution function are known are described. The technique is demonstrated by application to a face-centered-cubic crystal with nearest-neighbor interactions, and extremely precise bounds for the thermal properties are obtained.
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页码：5566 / &
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