Journal articles
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.
Cited literature [54 references]
https://hal-amu.archives-ouvertes.fr/hal-02048996
Contributor : Yannick Carissan Connect in order to contact the contributor
Submitted on : Tuesday, February 26, 2019 - 9:07:22 AM
Last modification on : Thursday, January 23, 2020 - 6:22:05 PM
Long-term archiving on: : Monday, May 27, 2019 - 1:17:18 PM
Contributor : Yannick Carissan Connect in order to contact the contributor
Submitted on : Tuesday, February 26, 2019 - 9:07:22 AM
Last modification on : Thursday, January 23, 2020 - 6:22:05 PM
Long-term archiving on: : Monday, May 27, 2019 - 1:17:18 PM
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