Local spin
10.1063/1.1407276
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

Equations are proposed for computing from ab initio wave functions quantities like 〈SA⋅SB〉, which appear in the Heisenberg model Hamiltonian of magnetism. These equations are based on projection operators derived from Löwdin orthogonalization. They result in local spin operators SA which obey the definition of angular momentum operators and commute with each other. These equations are evaluated for several typical closed and open shell molecules. For closed shells in the single Slater determinant approximation, 〈SA⋅SB〉 is −38 of the bond-order and 〈SA2〉 is +38 of the total number of bonds to center A. For open shells there are additional contributions from the unpaired electrons. In favorable cases, these additional terms have the value assumed as the whole answer in the usual applications of the Heisenberg Hamiltonian.

Bibliography

Clark, A. E., & Davidson, E. R. (2001). Local spin. The Journal of Chemical Physics, 115(16), 7382–7392.

Authors 2
  1. Aurora E. Clark (first)
  2. Ernest R. Davidson (additional)
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Dates
Type When
Created 23 years, 1 month ago (July 26, 2002, 8:45 a.m.)
Deposited 1 year, 6 months ago (Feb. 7, 2024, 1:21 p.m.)
Indexed 1 year ago (Aug. 27, 2024, 8:29 a.m.)
Issued 23 years, 10 months ago (Oct. 22, 2001)
Published 23 years, 10 months ago (Oct. 22, 2001)
Published Print 23 years, 10 months ago (Oct. 22, 2001)
Funders 0

None

@article{Clark_2001, title={Local spin}, volume={115}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1407276}, DOI={10.1063/1.1407276}, number={16}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Clark, Aurora E. and Davidson, Ernest R.}, year={2001}, month=oct, pages={7382–7392} }