Zero-field-splitting parameters D and E for the fullerene GO in its Jahn-Teller distorted triplet state were calculated and compared to recent experimental results. The E value vanishes due to symmetry, while we obtained a non-zero k) value of D = -0.009 cm-' in the Ds distorted lowest triplet state
Relativistic molecular orbital theory of zero-field splittings in triplets
β Scribed by David A. Case
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 522 KB
- Volume
- 109
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
It is shown that abrupt discontinuitlrs occur in the zero-field sphtting parameters of the lsolatcd amino acid, tryptophan, and its derivatives as a function of the wavelength of the optically detected emission from the excited triplet state. These discontmuxties Jre nttrlbuted to the convolution of
A linear relationship is found between the ZFS parameter D and the energy of the lowest tripIet state. Experimental and theoretical values. when plott,ed. give straight lines with similar slopes.
## Rcceivlzd 30 bloy 1975 The clcctronic spectra of the two title compounds arc computed in the CND0j.S app:oximation. The zero-field splittings arc dclived. They ;~rc govcrncd by the spin-orbit coupling with a close lying singlet State.