Please use this identifier to cite or link to this item: https://doi.org/10.1063/1.4739763
Title: Ab initio calculation of anisotropic magnetic properties of complexes. I. Unique definition of pseudospin Hamiltonians and their derivation
Authors: Chibotaru, LF
Ungur, L 
Keywords: Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
SINGLE-MOLECULE MAGNET
2ND-ORDER PERTURBATION-THEORY
SPACE SCF METHOD
PARAMAGNETIC-RESONANCE
ZEEMAN SPLITTINGS
FIELD
TRANSITION
MATRIX
BEHAVIOR
STATE
Issue Date: 14-Aug-2012
Publisher: AMER INST PHYSICS
Citation: Chibotaru, LF, Ungur, L (2012-08-14). Ab initio calculation of anisotropic magnetic properties of complexes. I. Unique definition of pseudospin Hamiltonians and their derivation. JOURNAL OF CHEMICAL PHYSICS 137 (6). ScholarBank@NUS Repository. https://doi.org/10.1063/1.4739763
Abstract: A methodology for the rigorous nonperturbative derivation of magnetic pseudospin Hamiltonians of mononuclear complexes and fragments based on ab initio calculations of their electronic structure is described. It is supposed that the spin-orbit coupling and other relativistic effects are already taken fully into account at the stage of quantum chemistry calculations of complexes. The methodology is based on the establishment of the correspondence between the ab initio wave functions of the chosen manifold of multielectronic states and the pseudospin eigenfunctions, which allows to define the pseudospin Hamiltonians in the unique way. Working expressions are derived for the pseudospin Zeeman and zero-field splitting Hamiltonian corresponding to arbitrary pseudospins. The proposed calculation methodology, already implemented in the SINGLE-ANISO module of the MOLCAS-7.6 quantum chemistry package, is applied for a first-principles evaluation of pseudospin Hamiltonians of several complexes exhibiting weak, moderate, and very strong spin-orbit coupling effects. © 2012 American Institute of Physics.
Source Title: JOURNAL OF CHEMICAL PHYSICS
URI: https://scholarbank.nus.edu.sg/handle/10635/228835
ISSN: 00219606
10897690
DOI: 10.1063/1.4739763
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