Ab initio calculation of anisotropic magnetic properties of complexes. I. Unique definition of pseudospin Hamiltonians and their derivation

Journal of Chemical Physics

Volumn 137, Issue 6, 2012, Pages

  Chibotaru, L F ^a   Ungur, L ^a  

^a UNIVERSITY OF LEUVEN   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; MONONUCLEAR COMPLEXES; NONPERTURBATIVE; PSEUDO-SPIN HAMILTONIAN; PSEUDOSPIN; QUANTUM CHEMISTRY CALCULATIONS; RELATIVISTIC EFFECTS; SPIN-ORBIT COUPLING EFFECTS; SPIN-ORBIT COUPLINGS; ZERO-FIELD SPLITTINGS;

CALCULATIONS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC STRUCTURE; MAGNETIC PROPERTIES; QUANTUM CHEMISTRY;

HAMILTONIANS;

EID: 84865172641     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4739763     Document Type: Article

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