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Ab Initio CI Determination of the Exchange Coupling Constant of Doubly-Bridged Nickel(II) Dimers

✍ Scribed by Castell, O.; Caballol, R.; García, V. M.; Handrick, K.

Book ID
126985062
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
152 KB
Volume
35
Category
Article
ISSN
0020-1669

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✍ K. Fink; C. Wang; V. Staemmler 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 220 KB 👁 2 views

The geometry dependence of the exchange integrals and the total energies of sulfur-bridged complexes of the types L NiSNiL , L NiS NiL , and 5 5 4 2 4 L NiS NiL is studied by quantum chemical ab initio methods. The linear monobridged 3 3 3 complex is antiferromagnetic, the bi-and triply-bridged com