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Calculation of EPR transition fields and transition probabilities for a general spin hamiltonian

โœ Scribed by C.R Byfleet; D.P Chong; J.A Hebden; C.A McDowell

Publisher
Elsevier Science
Year
1970
Weight
629 KB
Volume
2
Category
Article
ISSN
0022-2364

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Sum-over-states based multireference ab
Sum-over-states based multireference ab initio calculation of EPR spin Hamiltonian parameters for transition metal complexes. A case study
โœ Frank Neese ๐Ÿ“‚ Article ๐Ÿ“… 2004 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 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))(