Premium
Development of minimized mixing molecular orbital method for designing organic ferromagnets
Author(s) -
Zhu Xun,
Aoki Yuriko
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23915
Subject(s) - ferromagnetism , open shell , conjugated system , radical , mixing (physics) , molecular orbital , stability (learning theory) , spin (aerodynamics) , atomic orbital , chemistry , computational chemistry , materials science , chemical physics , molecule , condensed matter physics , physics , thermodynamics , organic chemistry , polymer , quantum mechanics , electron , computer science , machine learning
Predicting the high spin stability of organic radicals correctly for designing organic ferromagnets remains a significant challenge. We have developed a method with an index ( L min ) for predicting the high spin stability of conjugated organic radicals at the restricted open‐shell Hartree–Fock level. Unitary transformations were performed for localizing the coefficients of nonbonding molecular orbitals, and subsequently the localized coefficients were used to calculate L min that indicates the high spin stability of conjugated organic radicals. This method can be combined with the elongation method to treat huge high spin open‐shell systems. Thus, this method is useful for designing organic ferromagnets. © 2015 Wiley Periodicals, Inc.