Theoretical prediction on the structures and stability of the noble-gas containing anions FNgCC- (Ng=He, Ar, Kr, and Xe).
J Chem Phys
; 137(19): 194303, 2012 Nov 21.
Article
en En
| MEDLINE
| ID: mdl-23181302
We have made high-level theoretical study on a new type of noble-gas (Ng) containing anions FNgCC(-). The calculated short Ng-CC bond lengths of 1.13, 1.77, 1.89, and 2.04 Å for Ng=He, Ar, Kr, and Xe, respectively, and the electron density distributions indicated strong covalent interactions between the Ng and CC induced by the polarizing fluoride ion. Except for FHeCC(-), the structures of all other FNgCC(-) were predicted to be linear. The intrinsic stability of the FNgCC(-) was studied by calculating the energies of the three-body dissociation reaction: FNgCC(-) â F(-) + Ng + CC and by calculating the energy barriers of the two-body dissociation reaction: FNgCC(-) â Ng + FCC(-). The results showed that FNgCC(-) (Ng=Ar, Kr, Xe) could be kinetically stable in the gas phase with the three-body dissociation energies of 17, 37, and 64 kcal/mol and two body-dissociation barriers of 22, 31, and 42 kcal/mol, respectively, at the coupled-cluster single double (triple)/aug-cc-pVQZ level of theory. The structures and the stability were also confirmed using the multi-reference CASPT2 calculation. Future experimental identification of the FNgCC(-) anions is expected under cryogenic conditions.
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Colección:
01-internacional
Base de datos:
MEDLINE
Tipo de estudio:
Prognostic_studies
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Risk_factors_studies
Idioma:
En
Revista:
J Chem Phys
Año:
2012
Tipo del documento:
Article
País de afiliación:
Taiwán
Pais de publicación:
Estados Unidos