Noble gas-sulfur anions:: A theoretical investigation of FNgS- (Ng = He, Ar, Kr, Xe)

MP2, coupled-cluster, and multireference-CI calculations were performed to investigate the structure, stability, and properties of the noble gas anions FNgS (Ng = He, Ar, Kr, Xe). Similar to the recently investigated FNgO and FNgBN , these species reside into deep wells on the singlet surface, protected by sizable barriers with respect to FS + Ng and F + Ng + S(P-3). Their stability arises from the strong F -stabilization of the elusive NgS. The lightest FHeS and FArS are also first predicted examples of helium-sulfur and argon-sulfur molecular species. (C) 2008 Elsevier B.V. All rights reserved.