An ab initio MO study of heavy atom effects on the zero-field splitting tensors of high-spin nitrenes: how the spin-orbit contributions are affected

The CASSCF and the hybrid CASSCF-MRMP2 methods are applied to the calculations of spin-spin and spin-orbit contributions to the zero-field splitting tensors (D tensors) of the halogen-substituted spin-septet 2,4,6-trinitrenopyridines, focusing on the heavy atom effects on the spin-orbit term of the...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2014-01, Vol.16 (19), p.9171-9181
Hauptverfasser:	Sugisaki, Kenji, Toyota, Kazuo, Sato, Kazunobu, Shiomi, Daisuke, Kitagawa, Masahiro, Takui, Takeji
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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