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On the Pairwise Nonorthogonality Problem in Quantum Chemistry

T. Živković ; Theoretical Chemistry Group, Institute »Ruder Boskovic«, 41001 Zagreb, Croatia, Yugoslavia
Z. B. Maksić ; Theoretical Chemistry Group, Institute »Ruder Boskovic«, 41001 Zagreb, Croatia, Yugoslavia

Puni tekst: engleski, pdf (6 MB) str. 301-307 preuzimanja: 54* citiraj
APA 6th Edition
Živković, T. i Maksić, Z.B. (1976). On the Pairwise Nonorthogonality Problem in Quantum Chemistry. Croatica Chemica Acta, 48 (3), 301-307. Preuzeto s https://hrcak.srce.hr/196460
MLA 8th Edition
Živković, T. i Z. B. Maksić. "On the Pairwise Nonorthogonality Problem in Quantum Chemistry." Croatica Chemica Acta, vol. 48, br. 3, 1976, str. 301-307. https://hrcak.srce.hr/196460. Citirano 08.03.2021.
Chicago 17th Edition
Živković, T. i Z. B. Maksić. "On the Pairwise Nonorthogonality Problem in Quantum Chemistry." Croatica Chemica Acta 48, br. 3 (1976): 301-307. https://hrcak.srce.hr/196460
Harvard
Živković, T., i Maksić, Z.B. (1976). 'On the Pairwise Nonorthogonality Problem in Quantum Chemistry', Croatica Chemica Acta, 48(3), str. 301-307. Preuzeto s: https://hrcak.srce.hr/196460 (Datum pristupa: 08.03.2021.)
Vancouver
Živković T, Maksić ZB. On the Pairwise Nonorthogonality Problem in Quantum Chemistry. Croatica Chemica Acta [Internet]. 1976 [pristupljeno 08.03.2021.];48(3):301-307. Dostupno na: https://hrcak.srce.hr/196460
IEEE
T. Živković i Z.B. Maksić, "On the Pairwise Nonorthogonality Problem in Quantum Chemistry", Croatica Chemica Acta, vol.48, br. 3, str. 301-307, 1976. [Online]. Dostupno na: https://hrcak.srce.hr/196460. [Citirano: 08.03.2021.]

Sažetak
It is shown that, starting from a set of local hybrid orbitals
if>; (i = 1, . .. n) one can construct pairwise nonorthogonal set of
functions Xi (i = 1, ... n) with the following feature calculated by employing maximum overlap criterion or by max,imizim.
g the average distance between the centroids of charge of the
electronic pairs. The use of the pairwise nonorthogonal functions
is advantageous in semiempirical methods since it minimizes the
error introduced by the neglect of the many-center electron
repulsion integrals.

Hrčak ID: 196460

URI
https://hrcak.srce.hr/196460

Posjeta: 103 *