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Localized and delocalized molecular orbitals within the model of single-orbital relaxation energies

✍ Scribed by T. Ficker

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
386 KB
Volume
83
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab IN:IO LCAO UO SCI' calcularions habe been pertormed on CO znd Nz Smgle-orbttal relaxtlon energy conu~butlons obtxncd by means of molecular orbttals wth Mierent locahzat~on character are compared Althou_eh satisfactory agreement x%tth duectiy calculated relaxation enzrgx has been found m all casts. ddferenr part~rlonmg of the total relrtuatlon eneru_y ~1x0 orbttal conrnbutzons appears

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