Murdoch University Research Repository

Welcome to the Murdoch University Research Repository

The Murdoch University Research Repository is an open access digital collection of research
created by Murdoch University staff, researchers and postgraduate students.

Learn more

An SCF study of spin density in the CoCl 2- 4 ion

Chandler, G.S. and Phillips, R. (1986) An SCF study of spin density in the CoCl 2- 4 ion. Journal of the Chemical Society. Faraday Transactions 2, 82 (4). pp. 573-592.

PDF - Published Version
Download (2MB)
Link to Published Version:
*Subscription may be required


SCF calculations on the free CoCl2 134 ion are reported, some of the results of which have already been discussed in the literature in connection with polarised neutron scattering experiments. The effect of basis sets is studied in some detail. Spin densities and deformation charge densities are also given. A set of thermally averaged structure factors is calculated directly from the molecular wavefunction and compared with a set of experimental structure factors.

Item Type: Journal Article
Publisher: Royal Society of Chemistry
Copyright: 1986 RSC
Item Control Page Item Control Page


Downloads per month over past year