The existence of FKrCF 3, FKrSiF 3, and FKrGeF 3: A theoretical study

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The possible existence of three new metastable compounds, FKrCF 3, FKrSiF 3, and FKrGeF 3 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-pV nZ and aug-cc-pV nZ [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.