The Bond Order of C2 from a Strictly N-Representable Natural Orbital Energy Functional Perspective.

Abstract

The bond order of the ground electronic state of the carbon dimer has been analyzed in the light of natural orbital functional theory calculations carried out with an approximate, albeit strictly N-representable, energy functional. Three distinct solutions have been found from the Euler equations of the minimization of the energy functional with respect to… (More)
DOI: 10.1002/chem.201504491

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