Bond energy and electronic structure in M-Bis-terpyridine complexes (M=Os, Co and Ru)

DOI10.1016/J.PHYSLETA.2007.10.078zbMATH Open1220.81199OpenAlexW2065874228MaRDI QIDQ637152FDOQ637152

Authors: C. Morari 

Publication date: 2 September 2011

Published in: Physics Letters. A (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.physleta.2007.10.078

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zbMATH Keywords

electronic structureHartree-FockDFTbis-terpyridineMorokuma-Kitaura decomposition

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Molecular physics (81V55)

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• Theoretical investigation of a series of [hexakis(1-(tetrazol-1-yl)alkane-N4)iron(II)] bis(tetrafluoroborate) spin crossover complexes: methyl- to pentyl substituted species in the approximation of free cation
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