Theoretical prediction of FKrOH

Abstract

Since the discovery that rare gases may form metastable compounds with electronegative atoms, much research has been devoted to the determination of novel bound species. In this work, our laboratory has used B3LYP as a survey method to identify possible new potential rare gas molecules. The ab initio methods, MP2 and CCSD(T), in combination with aug-cc-pVnZ (n=D, T and Q) basis sets have been used to confirm the results of the B3LYP calculations. Our calculations predict that FKrOH should exist and we report optimized geometries, vibrational frequencies and relative energies as evidence of our prediction.