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Penetration in the CNDO Theory

Alexander Koukoulas ; Chemistry Department, McGill University, 801 Sherbrooke St. W., Montreal, Quebec, H3A - 2K6, Canada
Michael A . Whitehead ; Chemistry Department, McGill University, 801 Sherbrooke St. W., Montreal, Quebec, H3A - 2K6, Canada

Puni tekst: engleski, pdf (2 MB) str. 1225-1229 preuzimanja: 66* citiraj
APA 6th Edition
Koukoulas, A. i Whitehead, M.A. (1984). Penetration in the CNDO Theory. Croatica Chemica Acta, 57 (5), 1225-1229. Preuzeto s https://hrcak.srce.hr/194083
MLA 8th Edition
Koukoulas, Alexander i Michael A . Whitehead. "Penetration in the CNDO Theory." Croatica Chemica Acta, vol. 57, br. 5, 1984, str. 1225-1229. https://hrcak.srce.hr/194083. Citirano 08.03.2021.
Chicago 17th Edition
Koukoulas, Alexander i Michael A . Whitehead. "Penetration in the CNDO Theory." Croatica Chemica Acta 57, br. 5 (1984): 1225-1229. https://hrcak.srce.hr/194083
Harvard
Koukoulas, A., i Whitehead, M.A. (1984). 'Penetration in the CNDO Theory', Croatica Chemica Acta, 57(5), str. 1225-1229. Preuzeto s: https://hrcak.srce.hr/194083 (Datum pristupa: 08.03.2021.)
Vancouver
Koukoulas A, Whitehead MA. Penetration in the CNDO Theory. Croatica Chemica Acta [Internet]. 1984 [pristupljeno 08.03.2021.];57(5):1225-1229. Dostupno na: https://hrcak.srce.hr/194083
IEEE
A. Koukoulas i M.A. Whitehead, "Penetration in the CNDO Theory", Croatica Chemica Acta, vol.57, br. 5, str. 1225-1229, 1984. [Online]. Dostupno na: https://hrcak.srce.hr/194083. [Citirano: 08.03.2021.]

Sažetak
An explicit form for the penetration integrals in CNDO theory
is developed and tested on first row diatomic molecules. It is
shown that the non-penetration integral theory CNDO/BW is more
satisfactory for predicting bond lengths and equilibrium energies
because it gives an unstable 3 ~u+ for H2, whereas introduction of
the penetration integrals makes this state stable.

Hrčak ID: 194083

URI
https://hrcak.srce.hr/194083

Posjeta: 130 *