volume 30, issue 44, Pno-no 2010
DOI: 10.1002/chin.199944001
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Helio A. Duarte, Dennis R. Salahub, Tom Haslett, Martin Moskovits

Abstract: Fe(N 2 )n (n = 1-5): Structure, Bonding, and Vibrations from Density Functional Theory.-The title complexes are studied by the LCGTO-KS-DT (linear combination of Gaussian type orbitals-Khon Sham-density functional) method. The Fe-N 2 bonding in the complexes is discussed in terms of the Mullikan population analysis and the σ-donation and π-backdonation. -(DUARTE, HELIO A.; SALAHUB, DENNIS R.; HASLETT, TOM; MOSKOVITS, MARTIN; Inorg. Chem. 38 (1999) 17, 3895-3903; Steacie Inst. Mol. Sci., Natl. Res. Counc. Can…

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