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Stability of Doubly-Charged Negative Ions of Atoms in the Density-Functional Theory

Yufei Guo ; Theoretical Chemistry Group, Department of Chemistry, McGill University, 801 Sherbrooke Street West, Montreal, Quebec, Canada, H3A 2K6
Michael A. Whitehead ; Department of Theoretical Chemistry, Oxford University, 5, South Parks Road, Oxford 0X1 3UB, England, United Kingdom

Puni tekst: engleski, pdf (16 MB) str. 217-227 preuzimanja: 109* citiraj
APA 6th Edition
Guo, Y. i Whitehead, M.A. (1991). Stability of Doubly-Charged Negative Ions of Atoms in the Density-Functional Theory. Croatica Chemica Acta, 64 (2), 217-227. Preuzeto s https://hrcak.srce.hr/137337
MLA 8th Edition
Guo, Yufei i Michael A. Whitehead. "Stability of Doubly-Charged Negative Ions of Atoms in the Density-Functional Theory." Croatica Chemica Acta, vol. 64, br. 2, 1991, str. 217-227. https://hrcak.srce.hr/137337. Citirano 30.09.2020.
Chicago 17th Edition
Guo, Yufei i Michael A. Whitehead. "Stability of Doubly-Charged Negative Ions of Atoms in the Density-Functional Theory." Croatica Chemica Acta 64, br. 2 (1991): 217-227. https://hrcak.srce.hr/137337
Harvard
Guo, Y., i Whitehead, M.A. (1991). 'Stability of Doubly-Charged Negative Ions of Atoms in the Density-Functional Theory', Croatica Chemica Acta, 64(2), str. 217-227. Preuzeto s: https://hrcak.srce.hr/137337 (Datum pristupa: 30.09.2020.)
Vancouver
Guo Y, Whitehead MA. Stability of Doubly-Charged Negative Ions of Atoms in the Density-Functional Theory. Croatica Chemica Acta [Internet]. 1991 [pristupljeno 30.09.2020.];64(2):217-227. Dostupno na: https://hrcak.srce.hr/137337
IEEE
Y. Guo i M.A. Whitehead, "Stability of Doubly-Charged Negative Ions of Atoms in the Density-Functional Theory", Croatica Chemica Acta, vol.64, br. 2, str. 217-227, 1991. [Online]. Dostupno na: https://hrcak.srce.hr/137337. [Citirano: 30.09.2020.]

Sažetak
A Watson sphere removed to infinity is used to calculate, doubly charged negative ions of the atoms B, C, N, O, Al, Si, P, and S by the electron-correlation and self-interaction corrected generalized exchange local-spin-den- sity functional theory. These second electron affinities are compared to other theoretical calculations and show the doubly charged negative ions of these atoms to be unstable even when the Watson sphere radius is made infinite by an algebraic equation, but less unstable than in ionic crystals.

Hrčak ID: 137337

URI
https://hrcak.srce.hr/137337

Posjeta: 189 *