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

Chemistry : a European Journal
Mario PirisJesus M Ugalde

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 the natural orbitals and their occupation numbers, which expand upon increasing values of the internuclear coordinate. In the close vicinity of the minimum energy region, two of the solutions compete around a discontinuity point. The former, corresponding to the absolute minimum energy, features two valence natural orbitals of each of the following symmetries, σ, σ*, π and π*, and has three bonding interactions and one antibonding interaction, which is very suggestive of a bond order large than two but smaller than three. The latter, features one σ-σ* linked pair of natural orbitals and three degenerate pseudo-bonding like orbitals, paired each with one triply degenerate pseudo-antibonding orbital, which points to a bond order larger than three. When correlation effects, other than Hartree-Fock for example, between the paired natural orbitals are accounted for, this second so...Continue Reading

References

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Jan 13, 2016·Chemistry : a European Journal·Markus Hermann, Gernot Frenking

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Citations

Jan 13, 2016·Chemistry : a European Journal·Markus Hermann, Gernot Frenking
Jun 3, 2016·The Journal of Chemical Physics·Ion Mitxelena, Mario Piris
Dec 16, 2017·Angewandte Chemie·Philippe C Hiberty, Benoît Braïda
Apr 11, 2018·Angewandte Chemie·Daisuke YoshidaKoichi Ohno
May 16, 2019·Faraday Discussions·Sahil GulaniaAnna I Krylov
Sep 20, 2019·Chemistry : a European Journal·Ashim Nandi, Sebastian Kozuch
Dec 13, 2016·Chemistry : a European Journal·Gernot Frenking, Markus Hermann
Jan 9, 2017·The Journal of Chemical Physics·Ion Mitxelena, Mario Piris
Feb 18, 2016·Chemistry : a European Journal·Sason ShaikPhilippe C Hiberty
Jan 23, 2021·Physical Chemistry Chemical Physics : PCCP·Raúl Quintero-MonsebaizAlberto Vela
Feb 17, 2021·The Journal of Chemical Physics·Juan Felipe Huan Lew-YeeJorge M Del Campo
Aug 8, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Sudip Pan, Gernot Frenking
Nov 8, 2017·The Journal of Physical Chemistry. a·Kasper P Kepp
Jan 18, 2020·The Journal of Physical Chemistry. a·Mingxing FuGernot Frenking
Jun 30, 2019·Chemical Reviews·Lili ZhaoGernot Frenking

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