Is it possible to synthesize bulk salt compounds?

Abstract

AbstractThe existence and stability of bulk salt compounds are theoretically investigated in this study. This undertaking is carried out to address the following challenge: synthesizing a bulk salt compound containing a noble gas lighter than Kr. The reliability of theoretical calculations on systems is assessed by benchmark calculations of the well‐known salt. In the benchmark calculations, a two‐pronged evaluation strategy, including direct and indirect evaluation methods, is used to theoretically investigate the spectroscopic constants of cation and the existence and stability of the salt. The validity of the theoretical calculation methods in the benchmark calculations of salt allows us to adopt a similar methodology to effectively predict the existence and stability of salt compounds. Calculations based on the Born‐Haber cycle using estimated lattice energies and some necessary ancillary thermochemical data show that salt compounds can be synthesized, and their upper‐limit stable temperatures are estimated to be −237.589, −197.76, and −80.539°C. The salt compound is the most promising candidate. Calculations also show that the salt compounds cannot be stabilized.