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.
Aghaie, M., Naderi, F., & Menatian, A. (2013). Ab initio interaction potential of methane and carbon dioxide: Calculation of second-virial coefficient. Journal of Physical & Theoretical Chemistry, 10(1), 23-30.
MLA
M. Aghaie; F. Naderi; A. Menatian. "Ab initio interaction potential of methane and carbon dioxide: Calculation of second-virial coefficient". Journal of Physical & Theoretical Chemistry, 10, 1, 2013, 23-30.
HARVARD
Aghaie, M., Naderi, F., Menatian, A. (2013). 'Ab initio interaction potential of methane and carbon dioxide: Calculation of second-virial coefficient', Journal of Physical & Theoretical Chemistry, 10(1), pp. 23-30.
VANCOUVER
Aghaie, M., Naderi, F., Menatian, A. Ab initio interaction potential of methane and carbon dioxide: Calculation of second-virial coefficient. Journal of Physical & Theoretical Chemistry, 2013; 10(1): 23-30.
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