Croatica Chemica Acta, Vol. 48 No. 3, 1976.
Izvorni znanstveni članak
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
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.
Ključne riječi
Hrčak ID:
196455
URI
Datum izdavanja:
23.9.1976.
Posjeta: 750 *