Calculation of spin–spin interaction between nickel ions in halide bridged dimers
- 1 January 1974
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 70, 1364-1371
- https://doi.org/10.1039/f29747001364
Abstract
A configuration interaction method has been used to calculate the spin–spin interaction between two nickel ions through a 90° bridging chloride anion. The calculated values is J=+ 1.2 cm–1, compared to the experimental value of + 10 cm–1. The direct metal–metal interaction is negligible and anion–cation electron transfer is the important process. Although the overall result is a positive J value, there are important negative contributions from the 3s orbitals of the chloride.Keywords
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