Hartree-Fock linear response calculations of g-tensors of substituted benzene radicals

Engström, MariaLinköpings universitet,Institutionen för fysik, kemi och biologi,Tekniska högskolan (författare)

cited By (since 1996)28
Linear response theory has been applied for calculations of g-tensors of organic radicals in order to test the range of validity of restricted Hartree-Fock reference states. The g-values were calculated for the benzene cation (C6H6+), the benzene anion (C6H6-), hydropyrazine (C4H5N2), the dihydropyrazine cation (C4H6N2+), the aniline radical (C6H5NH), the p-benzoquinone anion (C6H4O2-), phenoxyl (C6H5O), the nitrobenzene anion (C6H5NO2-), and the nitropyridine anion (C5H4N2O2-). Influence of variations of structural parameters on the g-tensor components were investigated. Calculated g-values were in excellent agreement with experiment for six out of nine radicals. Two radicals - the p-benzoquinone anion and aniline radical - showed minor discrepancies, while the g-tensor of the phenoxyl radical was incorrect. The problem with the phenoxyl radical was traced to a complex electronic structure and optical spectrum. Results consistent with experiment could in that case only be obtained with electron correlated calculations.

Vahtras, OlavLinköpings universitet,Institutionen för fysik, kemi och biologi,Tekniska högskolan (författare)
Ågren, HansLinköpings universitet,Institutionen för fysik, kemi och biologi,Tekniska högskolan (författare)
Linköpings universitetInstitutionen för fysik, kemi och biologi (creator_code:org_t)

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