On the trustability of semi-empirical methods to the calculation of gas phase formation enthalpies of inorganic compounds containing heavy metals: tin borates

Abstract

In the present work, are calculated the gas formation enthalpies (SE; It is shown that SE methods, besides their lower computational time consuming can, indeed, provide reliable gas phase formation enthalpy values for inorganic compounds containing heavy metals.

Super-Heavy Elements (Z = 100-109) Treated as Calcium Clusters: First Ionization Energies

“…All calculations were performed by semi-empirical (PM6) method. The SE-PM6 approach was chose taking into account its minor computation time consuming and its reliability for calculations involving inorganic systems, as verified for PtF 6 [11] and tin borates [12]. The only exception was the cluster Ca 5 He + , since PM6 method do not support He.…”

Super-Heavy Elements (Z = 100-109) Treated as Calcium Clusters: First Ionization Energies

“…All calculations were performed by semi-empirical (PM6) method. The SE-PM6 approach was chose taking into account its minor computation time consuming and its reliability for calculations involving inorganic systems, as verified for PtF 6 [11] and tin borates [12]. The only exception was the cluster Ca 5 He + , since PM6 method do not support He.…”