Zero‐Field Splitting, Magnetic‐Field Energies, Effective Magnetic Moments, and Electric‐Field Gradients in High‐Spin Ferric Porphyrin Compounds

1968 ◽  
Vol 48 (5) ◽  
pp. 2191-2214 ◽  
Author(s):  
Gilda Harris
Keyword(s):  
Magnetic Field ◽  
Electric Field ◽  
High Spin ◽  
Magnetic Moments ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Electric Field Gradients ◽  
Field Splitting ◽  
Field Gradients

Multi-frequency EPR determination of zero field splitting of high spin species in liquids: Gd(III) chelates in water

1998 ◽  
Vol 95 (6) ◽  
pp. 1325-1332 ◽  
Author(s):  
R. B. CLARKSON ◽  
ALEX I. SMIRNOV ◽  
T. I. SMIRNOVA ◽  
H. KANG ◽  
R. L. BELFORD ◽  
...  
Keyword(s):  
High Spin ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Spin Species

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

2014 ◽  
Vol 16 (19) ◽  
pp. 9171-9181 ◽  
Author(s):  
Kenji Sugisaki ◽  
Kazuo Toyota ◽  
Kazunobu Sato ◽  
Daisuke Shiomi ◽  
Masahiro Kitagawa ◽  
...  
Keyword(s):  
Ab Initio ◽  
High Spin ◽  
Heavy Atom ◽  
Zero Field ◽  
Spin Orbit ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Ab Initio Mo

The CASSCF and hybrid CASSCF–MRMP2 methods reproduce the ZFS tensors of spin-septet 2,4,6-trinitrenopyridines, focusing on the heavy atom effects on the spin–orbit terms of the tensors.

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