Intermolecular potential energy surfaces of NeH3+ and

A theoretical study is carried out with a supramolecular method to determine the intermolecular potential energy surface (IPES) of YH3+ (Y = Ne, Ar) systems at the CCSD(T)/OAN(C) level of theory. The quality of potential energy surfaces (PES) is also improved through the calculation of the basis set superposition error (BSSE) with the counterpoise correction (CP) method. The calculated potential energy curves are fitted with the polynomial function of the 16th degree, and three-dimensional (3D) diagrams of the IPES are drawn along with their contour patterns for the YH3+ systems. Moreover, the second virial coefficient (B2) at certain temperatures is determined for the YH3+ systems, and the effects of the atomic radius of noble gases and temperature on that coefficient are examined.