ausing the (6s6p3d1f)/4s4p3d1f contraction basis set for Xe , the (12s12p9d3f2g) / [6s6p4d3f2g] contraction basis set for Cu, Ag and Au ,and the aug- cc-pVTZ basis set for He, Ne and Ar.busing the aug-cc-pVQZ basis set for He, Ne and Ar and the small-core relativistic pseudopotentials ECP28MDF for Xe.c ref 24 . dusing the large-core relativistic pseudopotentials ECP46 MWB for Xe
3.1 Preliminary Studies:
We decided to carry out a preliminary detailed study with various methods and basis sets on to establish a precise context for the accuracy of our calculations on type systems. is a particularly appropriate molecule for benchmark calculations because it has been experimentally and theoretically studied in detail.
Thereafter, we will use a two-pronged evaluation strategy, including direct and indirect evaluation methods, to assess the reliability of our theoretical results on .
In the direct evaluation method, the reliability of our theoretical results on AuXe42+(Sb2F11−1)2is examined by comparing our theoretically calculated results of the spectroscopic constants, namely, bond lengths and dissociation energies, with previous theoretical and experimental data.
In the indirect evaluation method, we mainly focused on the reliability of our prediction on the existence and stability of based on Born–Haber cycles. This task involves accurately estimating the lattice potential energy of . The lattice potential energy is a dominant term in the thermodynamic analysis of the existence and stability of ionic solids. While direct experimental determination of the lattice potential energy is generally impossible, we demonstrate later that our predictions on the existence and stability of the ionic solid salt can be achieved by combining our computed lattice potential energies with other known thermodynamic functional terms, such as bond energy, sublimation enthalpy, ionization potential, and dissociation energy D0. Our predictions are consistent with the experimental observation that this ionic solid salt is stable with respect to the starting materials, and this consistency indirectly indicates that our calculations of lattice energy are reliable.
In the indirect evaluation process, the individual ion volumes of the cation computed in this study and used to estimate the lattice energy are notably in good agreement with the experimental values, thus further ensuring that our calculation results are reliable.