A theoretical study is carried out with a supramolecular method to determine the intermolecular potential energy surface (IPES) of ${\mathrm{Y}\mathrm{H}}_3^{+}$ (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 Y${\mathrm{H}}_3^{+}$ systems. Moreover, the second virial coefficient (B₂) at certain temperatures is determined for the $\mathrm{Y}{\mathrm{H}}_3^{+}$ systems, and the effects of the atomic radius of noble gases and temperature on that coefficient are examined.

用超分子方法进行理论研究以确定分子间势能面（IPES）${\mathrm{是}\mathrm{H}}_{\mathrm{3个}}^{+}$(Y = Ne, Ar) CCSD(T)/OAN(C) 理论水平的系统。通过使用平衡校正 (CP) 方法计算基组叠加误差 (BSSE)，也可以提高势能面 (PES) 的质量。计算出的势能曲线符合 16 次多项式函数，并绘制了 IPES 的三维 (3D) 图及其 Y 的等高线模式${\mathrm{H}}_{\mathrm{3个}}^{+}$系统。此外，确定特定温度下的第二维里系数 (B _{2 )}$\mathrm{是}{\mathrm{H}}_{\mathrm{3个}}^{+}$系统，并研究了惰性气体的原子半径和温度对该系数的影响。