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Atomic pseudopotentials for reproducing π-orbital electron behavior in sp 2 carbon atoms

Abstract : A pseudo-potential system for an sp 2 carbon atom is built and tested as a building block for various pseudo-hydrocarbon polyenes and polycyclic aromatic hydrocarbons. This pseudo-system has a central charge of Z = 1, it contains only one electron. It is employed in ab-initio calculations in which several physical characteristics including the orbital energies and first ionisation energy, as well as first excitation energy and UV spectra, are found to be well-reproduced by the pseudo-system. Remarkably, not only are the π excitation energies in good agreement with the reference calculations, but also transition densities and intensities, confirming that the virtual space obtained with the pseudo-potentials is of excellent quality. Finally, this approach is capable of reproducing the π electron systems of small or large, planar or near-planar hydrocarbons at low computational cost.
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Submitted on : Tuesday, February 26, 2019 - 9:07:22 AM
Last modification on : Thursday, January 23, 2020 - 6:22:05 PM
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Alexander Punter, Paola Nava, Yannick Carissan. Atomic pseudopotentials for reproducing π-orbital electron behavior in sp 2 carbon atoms. International Journal of Quantum Chemistry, Wiley, 2019, pp.e25914. ⟨10.1002/qua.25914⟩. ⟨hal-02048996⟩

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