Ab initio calculation of intermolecular po tentials &predicti on of seco nd virial coefficients for van der W aals com plex CH۴-N۲

In this work, symmetry adapted perturbation theory (SAPT) has been performed to co mpute the intermolecular potential e nergy surface (PES) of CH۴-N۲ c omplex for a broad range of interm olecular separations and configurations. The parameters of (۱۲-۶ ) Lennard-Jones potential, (the d epth of pote ntial well) and (the di stance at which the potential is zero ), was estima ted by fitting to the SA PT data for ( ۱۲-۶) Lenn ard-Jones po tential function.

کلیدواژه ها:

Interm olecular potential ، Sec ond virial coefficients ، C H۴-N۲ ، SAP T