title: Prediction and characterization of a new kind of alkali--superhalogen species with considerable stability: MBeX(3) (M = Li, Na; X = F, Cl, Br).
abstract: The geometries of the MBeX(3) (M = Li, Na; X = F, Cl, Br) series with all real frequencies are reported using the B3LYP and MP2 methods with the 6-311+G(d) basis set. The natural bond orbital (NBO) and atom in molecule (AIM) analyses indicate the ionic character of the M-X bonds connecting the alkali atom M and the superhalogen BeX(3). The introduction of a counterion M(+) only slightly affects the geometry of BeX(3)(-), but produces a more stable species. The bond energies (E(b)) and vertical ionization potentials (VIP) of the MBeX(3) species are obtained at the CCSD(T)/6-311+G(3df) level. These alkali-superhalogen species exhibit large E(b) (130.4-222.3 kcal mol(-1)) and VIP values (9.46-14.05 eV) to show considerable stabilities. In addition, both E(b)s and VIPs of MBeX(3) are found to be closely related to the electronegativity of the X ligands and partial atomic charges.
authors.affiliation: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, China.
authors.forename: Song-Hua
authors.initials: SH
authors.lastname: Cui
authors.forename: Ying
authors.initials: Y
authors.lastname: Li
authors.forename: Fang-Fang
authors.initials: FF
authors.lastname: Wang
authors.forename: Di
authors.initials: D
authors.lastname: Wu
authors.forename: Zhi-Ru
authors.initials: ZR
authors.lastname: Li