The hindered rotor density-of-states interpolation function

被引:202
作者
McClurg, RB
Flagan, RC
Goddard, WA
机构
[1] CALTECH, DIV CHEM & CHEM ENGN, MAT & PROC SIMULAT CTR, BECKMAN INST 139 74, PASADENA, CA 91125 USA
[2] CALTECH, SPALDING LAB 210 41, DIV CHEM & CHEM ENGN, PASADENA, CA 91125 USA
关键词
D O I
10.1063/1.473664
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 construct an approximation to the partition function for hindered rotors based entirely on their asymptotic behavior and no fitting parameters. The approximant is shown to be quite accurate in all temperature ranges. Explicit auxiliary functions are derived for the Helmholtz free energy, internal energy, heat capacity, and entropy. We apply this function to estimating the heat capacity and unimolecular dissociation rate for ethane. (C) 1997 American Institute of Physics.
引用
收藏
页码:6675 / 6680
页数:6
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