Theoretical prediction of noble gas containing anions FNgO- (Ng = He, Ar, and Kr).
The structures and energies of the noble gas containing anions FNgO- (Ng = He, Ar, and Kr) have been calculated by high-level ab initio calculations. The FNgO- anions were found to be deep-energy minima at the singlet electronic state, and their energies are significantly lower than those at the triplet state. High dissociation energy barriers to Ng + OF- were also predicted. The unexpected stability of the FNgO- was due to the dramatic ion-induced O=Ng bond formation. The calculated results suggested possible experimental identification of the anionic species and even some related "ionic compounds" under cryogenic conditions.
Li
Tsung-Hui
TH
Department of Chemistry and Biochemistry, National Chung Cheng University, Chia-Yi, Taiwan 621.
Mou
Chun-Hao
CH
Chen
Hui-Ru
HR
Hu
Wei-Ping
WP
D000838:Anions / Q000737:chemistry*; D001128:Argon / Q000737:chemistry; D005459:Fluorides / Q000737:chemistry*; D006371:Helium / Q000737:chemistry; D007726:Krypton / Q000737:chemistry; D008094:Lithium / Q000737:chemistry; D008956:Models, Chemical; D005741:Noble Gases / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry*
D000838:Anions; D005741:Noble Gases; D006371:Helium; D007726:Krypton; D001128:Argon; D008094:Lithium; D005459:Fluorides; D010100:Oxygen