Ab initio intermolecular potential energy surfaces of He–CS₂, Ne–CS₂ and Ar–CS₂ complexes

Ab initiointermolecular potential energy surfaces for the Ar–NCCN van der Waals complexes

“…Interaction energy obtained from this method includes more than 95% interaction energy that is obtained by adding the mid-bond function to the Dunning basis sets (aug-cc-pVXZ). The extrapolation method that is used for extrapolating the interaction energy to the CBS limit is [11,12]:…”

“…The calculated potential energies can be fitted by Bukowski's potential energy surface formula [8,12,14]:…”

“…where B 012 , A 012 and c 12 The second virial coefficient can be obtained from the empirical Beattie-Bridgeman equation of states of argon and cyanogen [18]. For this purpose, A 012 is computed by square-root combination of the constants A 011 and A 022 of the pure gases:…”

A new ab initio potential energy surface and infrared spectra for the Ne–CS2 complex

“…To date, the studies for the complexes involving CS 2 are limited both experimentally [29] and theoretically [30][31][32]. Mivehvar et al [29] first reported the infrared spectra of Rg-CS 2 (Rg = He, Ne, Ar) in the region of the CS 2 v 3 fundamental band around 1535 cm À1 .…”

“…In theoretical field, Farrokhpour and co-workers [30] first constructed the ab initio potential energy surface of the Rg-CS 2 complexes (Rg = He, Ne, Ar) using the CCSD(T) theory with aug-cc-pVDZ basis set plus bond functions (3s3p2d1f1g). Subsequently, Zang et al [31] reported the two-dimensional PESs for the three complexes which were calculated using aug-cc-pVTZ basis set at CCSD(T) level.…”