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Theoretical evidence for multiple 3d bondig in the V2 and Cr2 molecules

✍ Scribed by Stephen P. Walch; Charles W. Bauschlicher Jr.; Bjorn O. Roos; Constance J. Nelin

Publisher: Elsevier Science
Year: 1983
Tongue: English
Weight: 401 KB
Volume: 103
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(83)80376-5

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✦ Synopsis

Calculated CAS SCF potential curves are reported ior rbe 3~, state of Vz and the '--'. st31e of crz_ At the cxs SCI' level the 3~E state of Vz is calculated to be bound (R, = 1.77 A.=u, = 593.6 cm-', D, =b.3-J c') and to imohe J triplr 3d bond; while?he Cr2 potentml curve is not bound but shops a shoulder near the experunental R, and the u a cfunction shows multiple 3d bonding m this region.

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