Title of article
Ab initio interaction potential of methane and carbon dioxide: Calculation of second-virial coefficient
Author/Authors
Aghaie, M Facualty of Chemistry - North Tehran Branch - Islamic Azad University, Tehran , Naderi, F Department of Chemistry - Shahr _e Qods Branch - Islamic Azad University, Tehran , Menatian, A Depertment of Chemistry - Tehran Science and Research Branch - Islamic Azad University, Tehran
Pages
8
From page
23
To page
30
Abstract
An interaction potential at different orientation for the CH4 and CO2 complex was derived at the
B3LYP level of theory and 6-31+G* basis sets. The potential energy surface was computed on some
molecular geometries. The complete basis set limit of the interaction energies were fitted to wellknown
analytical functions. To determine the second virial coefficients B, U(r) is used to obtain the
model’s parameters over the range of temperatures of interest.
Keywords
B3LYP method , DFT , Second virial coefficient , Carbon dioxide , Methane interaction
Journal title
Astroparticle Physics
Serial Year
2013
Record number
2440092
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