Magnetic Exchange Couplings in Heterodinuclear Complexes Based on Differential Local Spin Rotations

Rajendra P. Joshi, Jordan J. Phillips, Juan E. Peralta

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

We analyze the performance of a new method for the calculation of magnetic exchange coupling parameters for the particular case of heterodinuclear transition metals complexes of Cu, Ni, and V. This method is based on a generalized perturbative approach which uses differential local spin rotations via formal Lagrange multipiers (Phillips, J. J.; Peralta, J. E. J. Chem. Phys. 2013, 138, 174115). The reliability of the calculated couplings has been assessed by comparing with results from traditional energy differences with different density functional approximations and with experimental values. Our results show that this method to calculate magnetic exchange couplings can be reliably used for heteronuclear transition metal complexes, and at the same time, that it is independent from the different mapping schemes used in energy difference methods.

Original languageEnglish
Pages (from-to)1728-1734
Number of pages7
JournalJournal of Chemical Theory and Computation
Volume12
Issue number4
DOIs
StatePublished - Apr 12 2016

Fingerprint

Dive into the research topics of 'Magnetic Exchange Couplings in Heterodinuclear Complexes Based on Differential Local Spin Rotations'. Together they form a unique fingerprint.

Cite this