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Is there correlation in Xα?: Analysis of Hartree-Fock and LCAO Xα calculations for O3

✍ Scribed by D.R. Salahub; S.H. Lamson; R.P. Messmer

Publisher: Elsevier Science
Year: 1982
Tongue: English
Weight: 256 KB
Volume: 85
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(82)83487-8

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✦ Synopsis

An snxlys~s of the cwlungc terms III LCAO XU and Hxtree-Fock calcukmons on the ozone molecule has been pcrformed m order IO better undcrsrand why the Ya method ywlds a ground st~tc of the proper symmctr) and spm and alscr cwcllcnt v~lucs for the lower IO~GXI~KMI potcnuals. whereas the Hr method imls to do so

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