The existence of FKrCF3, FKrSiF3, and FKrGeF3: A theoretical study

The possible existence of three new metastable compounds, FKrCF3, FKrSiF3, and FKrGeF3 is investigated by employing ab initio methods [MP2 and CCSD(T)] and density functional theory [B3LYP and B3PW91], in conjunction with the correlation consistent basis sets cc-pVnZ and aug-cc-pVnZ [where n = D(2), T(3), Q(4), and 5]. Optimized geometries, relative energies, vibrational frequencies, and charge distributions have been determined. This study suggests the existence of the first neutral krypton–silicon and krypton–germanium compounds.