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Importance of Direct Spin−Spin Coupling and Spin-Flip Excitations for the Zero-Field Splittings of Transition Metal Complexes: A Case Study

✍ Scribed by Neese, Frank


Book ID
111964297
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
111 KB
Volume
128
Category
Article
ISSN
0002-7863

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Sum-over-states based multireference ab
✍ Frank Neese 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 232 KB

The recently developed spectroscopy oriented multireference configuration interaction variant (SORCI) is applied to the problem of the prediction of electron paramagnetic resonance parameters in transition metal complexes within a sum-over-states (SOS) framework. The prototypical complex [Cu(NH(3))(