Zero-Field Splittings Origin of ZFS in Organic Triplets and Diradicals

Zero-Field Splittings Origin of ZFS in Organic Triplets and Diradicals 

The final SFI parameter for which until very recently no large-scale DFT implementation has been available is the SS contribution to the ZFS. Since the SS contribution does dominate the ZFS of organic triplets and diradicals, we have 

Nevertheless, die results obtained with ROBP86 are quite encouraging, and the fact that the calculations can be readily carried out even for molecules as large as 15 on a single processor of a standard personal computer shows diat die mediod is indeed applicable to real-life problems. 

Reproduced with permission from [85]. Copyright 2006, American Chemical Society. 

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