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Additivity model for calculations of UHF spin densities in some aza‐aromatic radical anions
Author(s) -
Sharma K. K.
Publication year - 1978
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/qua.560130508
Subject(s) - additive function , chemistry , ultra high frequency , spin (aerodynamics) , computational chemistry , atomic physics , thermodynamics , physics , mathematics , mathematical analysis , telecommunications , computer science
The additivity model suggested by Moss et al. has been applied for predicting spin densities in aza‐aromatic radical anions. The core‐resonance integrals (β rs ) have been evaluated using Linderberg's relation. The spin‐density values calculated using the additivity model, have been found to be in good agreement with unrestricted Hartree–Fock ( UHF ) spin‐density values.
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