Noble gas–selenium molecular species: A theoretical investigation of FNgSe − (Ng = He–Xe)

Abstract

MP2 and coupled-cluster calculations were performed to investigate the structure, stability, and properties of the noble gas anions FNgSe − (Ng = He–Xe). Similar to the recently investigated congeners FNgO − and FNgS −, with the only exception of FNeSe −, all these species reside into energy minima on the singlet surface. The heaviest FKrSe − and FXeSe − are also protected by sizable barriers with respect to FSe − + Ng and F − + Ng + Se( 3P). They are therefore the first predicted examples of metastable krypton–selenium and xenon–selenium molecular species. The lightest FHeSe − and FArSe − are instead kinetically unstable rather than metastable.