Prediction and characterization of a new kind of alkali--superhalogen species with considerable stability: MBeX(3) (M = Li, Na; X = F, Cl, Br).
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.
Cui
Song-Hua
SH
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, China.
Li
Ying
Y
Wang
Fang-Fang
FF
Wu
Di
D
Li
Zhi-Ru
ZR