Partition functions and densities of states for butane and pentane

被引：24

作者：

Gang, J ^{[1
]}

Pilling, MJ ^{[1
]}

Robertson, SH ^{[1
]}

机构：

[1] UNIV LEEDS,SCH CHEM,LEEDS LS2 9JT,W YORKSHIRE,ENGLAND

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1996年 / 92卷 / 19期

关键词：

D O I：

10.1039/ft9969203509

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：

The thermodynamic functions S and C-p of butane and pentane are calculated and compared with the experimental data. Internal rotation and its coupling to external rotation is treated within the approximation of classical mechanics. The density of states for the combined internal and external rotation is derived from the partition function by inverse Laplace transformation and the total density of states is obtained by convolution with the vibrational density of states, calculated by direct count.

引用

页码：3509 / 3518

页数：10

共 42 条

[1]

[Anonymous], SYMMETRY GROUPS

[2]

ASTON JG, 1935, J CHEM PHYS, V3, P379

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