Original scientific paper

Analysis of the Electric Field Gradient, EFG, at the Cl Nucleus from OCE-SCF Wavefunctions One-Centre-Expansion Self-Consistent-Field Calculations on HCI. Part 2

J. E. Grabenstetter ; Chemistry Department, McGill University, 801 Sherbrooke St. W., Montreal, Canada, H3A 2K6
M. A. Whitehead ; Chemistry Department, McGill University, 801 Sherbrooke St. W., Montreal, Canada, H3A 2K6

Abstract

The 29-orbital one-centre-expansion self-consistent-field; OCE-
SCF, basis for HCP which gave a lower energy than a 71-orbital
basis,2 was used to calculate the electric field gradient, EFG, at the
Cl atom in HCl and in c1-. The 29-orbital basis set1 gave an
' electronic EFG of 3.4942 au, compared to the experimental value3
of 3.4908 au. Calculations on c1- showed that the 71-orbital basis
was badly chosen for the second electron shell. The effect of the
basis on the 4cr and 5cr MO's is discussed, and the qelec is analysed
by orbital-pair type.

Keywords

Hrčak ID:

196119

URI

https://hrcak.srce.hr/196119

Publication date:

26.4.1978.

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