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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
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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
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