Display options
Cite
Joshi RP, Phillips JJ, Peralta JE. Magnetic Exchange Couplings in Heterodinuclear Complexes Based on Differential Local Spin Rotations. J Chem Theory Comput. 2016;12(4):1728-34doi: 10.1021/acs.jctc.6b00112.
Joshi, R. P., Phillips, J. J., & Peralta, J. E. (2016). Magnetic Exchange Couplings in Heterodinuclear Complexes Based on Differential Local Spin Rotations. Journal of chemical theory and computation, 12(4), 1728-34. https://doi.org/10.1021/acs.jctc.6b00112
Joshi, Rajendra P, et al. "Magnetic Exchange Couplings in Heterodinuclear Complexes Based on Differential Local Spin Rotations." Journal of chemical theory and computation vol. 12,4 (2016): 1728-34. doi: https://doi.org/10.1021/acs.jctc.6b00112
Joshi RP, Phillips JJ, Peralta JE. Magnetic Exchange Couplings in Heterodinuclear Complexes Based on Differential Local Spin Rotations. J Chem Theory Comput. 2016 Apr 12;12(4):1728-34. doi: 10.1021/acs.jctc.6b00112. Epub 2016 Mar 21. PMID: 26953521.
Copy Download .nbib Format: NLM
Share it on

J Chem Theory Comput. 2016 Apr 12;12(4):1728-34. doi: 10.1021/acs.jctc.6b00112. Epub 2016 Mar 21.

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

Journal of chemical theory and computation

Rajendra P Joshi, Jordan J Phillips, Juan E Peralta

Affiliations

  1. Department of Physics and Science of Advanced Materials, Central Michigan University , Mount Pleasant, Michigan 48859, United States.

PMID: 26953521 DOI: 10.1021/acs.jctc.6b00112

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.

Publication Types