Neutral atoms and ion energies, accurate ionization potential, and electron affinities by polynomial generator coordinate Hartree–Fock method

We have developed accurate Gaussian basis functions obtained with the polynomial generator coordinateHartree–Fock (p-GCHF) method for H, Zn, and Ga-Kr atoms. These basis sets have been applied in the calculation ofnonrelativistic energies for neutral atoms, monovalent cations, monovalent anions, ionization potential (IP), and electronaffinity (EA), with the objective of proving the quality of the basis set generated by the p-GCHF method. The totalenergies calculated for neutral atoms and monovalent cations and respective IP were minimally affected by the additionof polarization functions and their precision was comparable to the values reported in the literature. The relative errorswere lower than 6.0 × 10 −5 % and 7.0 × 10 −5 % for neutral atoms and monovalent cations, respectively. The IP resultswere strictly equal to numerical Hartree–Fock (NHF) calculations and comparable to some experimental values. Formonovalent anions, the nonrelativistic total energies were better than the Slater-type functions results and the relativeerrors were lower than 0.05% when compared to NHF. The EA results were the same as those obtained with NHFcalculations reported in the literature for heavier elements. For IP and EA, our results followed the same periodictendency when compared with experimental data.

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