ISSN:
1573-9171
Schlagwort(e):
electronic structure
;
geometry optimization
;
electron affinity
;
stability
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract The electronic and geometric structures of the ground state and a number of excited states of the SF6 molecule and the SF 6 − anion have been calculated by the discrete-variation method of the local density-functionals. The anion was found to possess a number of states stable toward the outer electron detachment, and at least one excited state stable toward dissociation. The adiabatic electron affinity (EA) was determined as 3.46 eV at the highest level of theory. This result is correlated to the high EAs of the isovalent compound SeF6 and TeF6; however, it does not agree with the presently accepted experimental estimate of 1.0 ± 0.2 eV for the SF6EA value. The basic anion configuration is octahedral with a S-F bond length of 1.717 Å. The calculated limit for the highest dissociation channel of the ground state SF 6 − → SF 5 − + F is ≈ 1.5 eV lower than the minimum of the total energy of the neutral molecule; this is in good agreement with experimental estimates.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF00863073
