Calculations of the structural and thermodynamic characteristics of carbon dioxide by the method of integral equationsстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Местоположение издательства:Road Town, United Kingdom
Первая страница:172
Последняя страница:178
Аннотация:The theory of integral RISM equations was used to calculate the structural and thermodynamic characteristics for the three-center model of carbon dioxide and determine its critical temperature and density. The interaction potentials that provided close agreement between calculation results and experimental data were determined by quantum-chemical methods. The charges on carbon dioxide atoms were shown to substantially influence critical parameter estimates and the phase behavior of the system in the vicinity of the critical point.