Some remarks on the calculations of hyperfine splittings in the ESR spectra of conjugated radicals
Tóm tắt
Some consequences of non-orthogonality of the basic functions of LCAO approximation, on the relations used for calculations of hyperfine splittings in ESR spectra of conjugated radicals, are discussed. Special attention has been paid on the problem of transferability of the hyperfine coupling constants. The discussion is illustrated by some calculations of the hyperfine splittings for radical-ions of naphthalene, and tetracene.
Từ khóa
Tài liệu tham khảo
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