DETERMINING THE DENSITY-OF-STATES AND PARTITION-FUNCTION FOR POLYATOMIC-MOLECULES

被引：7
作者：
KUSNEZOV, D
机构：
[1] Center for Theoretical Physics, Sloane Physics Laboratory, Yale University, New Haven
来源：
JOURNAL OF CHEMICAL PHYSICS | 1994年 / 101卷 / 03期
关键词：
D O I：
10.1063/1.467669
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：
Absolute thermodynamic properties can be extracted for complex molecules which are described algebraically. By exploiting some group theoretical properties of the Hamiltonians, which often include large anharmonicities, the partition function, and properly normalized density of states can be found. When the first few energies of the system are known, one can extend the results accurately to zero temperature. Examples are given for diatomic molecules as well as the polyatomic molecule C2H2.
引用
收藏
页码：2289 / 2301
页数：13
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