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One-Centre-Expansion Self-Consistent-Field Calculations on HCl. Part I.

J. E. Grabenstetter ; Chemistry Department, McGiH University Montreal, Quebec, Canada H3C-3Gl
M. A. Whitehead

Puni tekst: engleski, pdf (21 MB) str. 245-269 preuzimanja: 45* citiraj
APA 6th Edition
Grabenstetter, J.E. i Whitehead, M.A. (1976). One-Centre-Expansion Self-Consistent-Field Calculations on HCl. Part I.. Croatica Chemica Acta, 48 (3), 245-269. Preuzeto s https://hrcak.srce.hr/196455
MLA 8th Edition
Grabenstetter, J. E. i M. A. Whitehead. "One-Centre-Expansion Self-Consistent-Field Calculations on HCl. Part I.." Croatica Chemica Acta, vol. 48, br. 3, 1976, str. 245-269. https://hrcak.srce.hr/196455. Citirano 08.03.2021.
Chicago 17th Edition
Grabenstetter, J. E. i M. A. Whitehead. "One-Centre-Expansion Self-Consistent-Field Calculations on HCl. Part I.." Croatica Chemica Acta 48, br. 3 (1976): 245-269. https://hrcak.srce.hr/196455
Harvard
Grabenstetter, J.E., i Whitehead, M.A. (1976). 'One-Centre-Expansion Self-Consistent-Field Calculations on HCl. Part I.', Croatica Chemica Acta, 48(3), str. 245-269. Preuzeto s: https://hrcak.srce.hr/196455 (Datum pristupa: 08.03.2021.)
Vancouver
Grabenstetter JE, Whitehead MA. One-Centre-Expansion Self-Consistent-Field Calculations on HCl. Part I.. Croatica Chemica Acta [Internet]. 1976 [pristupljeno 08.03.2021.];48(3):245-269. Dostupno na: https://hrcak.srce.hr/196455
IEEE
J.E. Grabenstetter i M.A. Whitehead, "One-Centre-Expansion Self-Consistent-Field Calculations on HCl. Part I.", Croatica Chemica Acta, vol.48, br. 3, str. 245-269, 1976. [Online]. Dostupno na: https://hrcak.srce.hr/196455. [Citirano: 08.03.2021.]

Sažetak
The 71-or.bital OCE-SCF calculation re.ported by Moccia8 has
been repeated with electron repulsion integrals stored to greater
precision: for the energy, effective field gradient, viirial theorem,
dipole moment, molecrular quadrupole moment etc. the results are
considerably altered and generally improved.
A series of OCE bases for HCl has been constructed by adding
STO's to a basis proposed by Gilbert and Wahl for Cl2
33 • In ithe largest basis, 29-orbitals, the total energy -460.068938 au art the equilibrium internuclear distance is lower than that in the 71-
-orbital basis, -460.052595 au.
The two bases are compared with experiment and with the
results from Two-Centre-Expansion theory, in order to assess their
relative validity and usefulness.

Hrčak ID: 196455

URI
https://hrcak.srce.hr/196455

Posjeta: 98 *