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• W1964400110 abstract "A hyperbolic cosine function cosh (βr) is incorporated into a Slater-type radial function rn−1exp (−αr) with noninteger principal quantum number n. The new radial basis functions rn−1exp (−αr)cosh (βr) are applied to Roothaan–Hartree–Fock calculations of atoms within the minimal-basis framework. The results of a systematic study on the neutral atoms from He (Z=2) to Lr (Z=103) in their ground state show that the total energy errors of the parent Slater-type functions, relative to the numerical Hartree–Fock values, are reduced to half or less by the addition of cosh (βr). Orbital energies are also improved. The present accuracy of the minimal-basis description of atoms supersedes the previous one achieved in the literature." @default.
• W1964400110 created "2016-06-24" @default.
• W1964400110 creator A5071593409 @default.
• W1964400110 date "1998-09-01" @default.
• W1964400110 modified "2023-09-26" @default.
• W1964400110 title "Hyperbolic cosine functions applied to atomic Roothaan–Hartree–Fock wave functions" @default.
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• W1964400110 doi "https://doi.org/10.1016/s0166-1280(98)00154-7" @default.
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