Hyperbolic cosine functions applied to atomic calculations: singly-charged cations and anions
The radial basis functions r n−1 exp(− αr)cosh( βr+ γ), proposed recently for Roothaan–Hartree–Fock calculations of neutral atoms, are applied to the 53 singly-charged cations Li + through Cs + and 43 anions H − through I − (excluding 10 unstable anions) within the minimal-basis framework. Our syste...
Saved in:
Published in | Chemical physics letters Vol. 304; no. 5; pp. 445 - 449 |
---|---|
Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
Elsevier B.V
07.05.1999
|
Online Access | Get full text |
Cover
Loading…
Summary: | The radial basis functions
r
n−1
exp(−
αr)cosh(
βr+
γ), proposed recently for Roothaan–Hartree–Fock calculations of neutral atoms, are applied to the 53 singly-charged cations Li
+ through Cs
+ and 43 anions H
− through I
− (excluding 10 unstable anions) within the minimal-basis framework. Our systematic study of the 96 ions in their ground states confirms that the basis functions are useful for a compact analytical approximation of Hartree–Fock wavefunctions of ionic species as well. Compared to the values of the conventional Slater-type functions, the total energies are lower by 12.6 hartree for Cs
+ and by 12.1 for I
−. Orbital energies are also improved; the errors relative to the Hartree–Fock limit values never exceed 0.024 hartree. |
---|---|
ISSN: | 0009-2614 1873-4448 |
DOI: | 10.1016/S0009-2614(99)00335-8 |