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The freeon theory of molecular magnets. III. The linear polyene model
Author(s) -
Matsen F. A.
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)72:4<325::aid-qua15>3.0.co;2-4
Subject(s) - polyene , coupling constant , superposition principle , constant (computer programming) , magnet , coupling (piping) , ferromagnetism , chemistry , hubbard model , computation , physics , spectrum (functional analysis) , computational chemistry , condensed matter physics , quantum mechanics , materials science , mathematics , superconductivity , organic chemistry , algorithm , computer science , metallurgy , programming language
We applied freeon dynamics to the computation of the magnetic coupling constant of the linear polyene model of the AXA molecular magnet. Our spectrum is the superposition of the freeon exchange and the linearized Hückel–Hubbard spectra. The computed magnetic coupling constant goes from FM to AFM coupling as a linear function of the ratio of the hopping integral to the zero‐order ferromagnetic coupling constant. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 72: 325–329, 1999