Premium
Atomic pseudopotentials for reproducing π‐orbital electron behavior in sp 2 carbon atoms
Author(s) -
Punter Alexander,
Nava Paola,
Carissan Yannick
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25914
Subject(s) - pseudopotential , atomic physics , excitation , chemistry , ab initio , ionization energy , atom (system on chip) , ionization , electron , ab initio quantum chemistry methods , spectral line , carbon fibers , electron excitation , physics , materials science , molecule , ion , organic chemistry , quantum mechanics , astronomy , computer science , embedded system , composite number , composite material
Abstract A pseudopotential system for an sp 2 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.