Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

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

Zero-Field Splittings Origin of ZFS in Organic Triplets and Diradicals [Pg.217]

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 [Pg.217]

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. [Pg.220]

Reproduced with permission from [85]. Copyright 2006, American Chemical Society. [Pg.220]




SEARCH



And diradicals

Diradical

Diradicals

Field Splittings

In diradicals

Triplet diradical

Triplet diradicals

Zero field splitting

Zero-field

© 2024 chempedia.info