Abstract
AbstractA pseudopotential system for an sp2 carbon atom is built and tested as a building block for various pseudohydrocarbon polyenes and polycyclic aromatic hydrocarbons. This pseudosystem 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 ionization energy, as well as first excitation energy and UV spectra, are found to be well‐reproduced by the pseudosystem. 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 pseudopotentials is of excellent quality. Finally, this approach is capable of reproducing the π electron systems of small or large, planar or nonplanar hydrocarbons at low computational cost.
Highlights
Since Hellmann and Gombas’ development of the first pseudo-potentials in the 1930s,1,2 pseudo-potential methods have been employed in a variety of theoretical chemistry problems
Most well-known among these methods is the Effective Core Potential (ECP),[26] where the replacement of core electrons in larger atoms with ECPs and RECPs (Relativistic Effective Core Potentials) permits calculations on molecules involving such atoms to be more efficient
In this paper pseudo-potentials have been developed for sp2-hybridised carbon units containing only one nuclear charge and one electron
Summary
Since Hellmann and Gombas’ development of the first pseudo-potentials in the 1930s,1,2 pseudo-potential methods have been employed in a variety of theoretical chemistry problems. Most well-known among these methods is the Effective Core Potential (ECP),[26] where the replacement of core electrons in larger atoms with ECPs and RECPs (Relativistic Effective Core Potentials) permits calculations on molecules involving such atoms to be more efficient. These ECPs may themselves be separated into two further categories: the pseudo-potential, in which the radial nodal electronic structure is simplified, and the model potential, which aims to preserve the correct nodal structure of the valence orbitals.[27]. There have been efforts to create potentials for use on light atoms from the early work of Topiol et al or Gresh and Pullman[28,29] to the libraries spanning the whole periodic table (see the review by Dolg[30] and references therein) which are still under active development.[31]
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