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Unrestricted Hartree-Fock calculation of spin densities in some xanthyl radicals

✍ Scribed by N.K. Ray

Publisher: Elsevier Science
Year: 1968
Tongue: English
Weight: 229 KB
Volume: 2
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(63)80037-8

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✦ Synopsis

Proton hyperfine coupling constants for some planar and non-planar xanthyl radicals are calculated by the unrestricted Hnrtree-Fock method and compared with the e.'cper-imental data.

Recentlv ESR data has become available rll for-a se&s of xanthyl -radicals (see fig. 1). 'L this paper we make a systematic theoretical study of these systems by the unrestricted Hartree-Fock method [2] and compare the results obtained with available experimental data.

Valence state i*3nization potential and electron affinity for carbon were taken from the tables of Hinze and Jaffe [3].

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