PARTITION-FUNCTIONS AND DENSITIES OF STATES FOR BUTANE AND PENTANE

Authors
GANG J PILLING MJ ROBERTSON SH
Citation
J. Gang et al., PARTITION-FUNCTIONS AND DENSITIES OF STATES FOR BUTANE AND PENTANE, Journal of the Chemical Society. Faraday transactions, 92(19), 1996, pp. 3509-3518
Citations number
42
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
Journal title
Journal of the Chemical Society. Faraday transactions → ACNP
ISSN journal
09565000
Volume
92
Issue
19
Year of publication
1996
Pages
3509 - 3518
Database
ISI
SICI code
0956-5000(1996)92:19<3509:PADOSF>2.0.ZU;2-K
Abstract
The thermodynamic functions S and C-p of butane and pentane are calcul ated and compared with the experimental data. Internal rotation and it s 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 invers e Laplace transformation and the total density of states is obtained b y convolution with the vibrational density of states, calculated by di rect count.