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The electronic structures of biradicals in the unrestricted Hartree-Fock approximation

✍ Scribed by Kizashi Yamaguchi

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
523 KB
Volume
33
Category
Article
ISSN
0009-2614

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✦ Synopsis

The electronic structures of bi.rsdica!s are investigated by the unrestricted h'~trec-Fock (UHF) method and explained in terms of spin density wave (SDW) orbitals. The blrodiclii characters arc calculated by the USC of the occupation numbers of ?hl: natural orbit& in the SDW configuration. The results are wholly compstible with those of other methods of calculation.

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