✦ LIBER ✦

Molecular dynamics study of liquid carbon monoxide

✍ Scribed by S.-B. Zhu; G.W. Robinson

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 438 KB
Volume: 52
Category: Article
ISSN: 0010-4655
DOI: 10.1016/0010-4655(89)90106-9

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✦ Synopsis

Molecular dynamics (MD) simulation of liquid carbon dioxide near the triple point is carried out on the CRAY X-MP supercomputer. An empirical intermolecular potential is derived by use of the model proposed recently for carbon disuiphide. In addition, the intramolecular degrees of freedom are introduced through a simple algorithm. Calculated results on static structure, time-dependent correlation functions, and vibrational spectra are compared with experimental data and other molecular dynamics results.

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