On the accuracy of the algebraic approximation in electronic structure calculations for the ground states of H₃²⁺ and H₄³⁺ using basis sets of atom-centred Gaussian-type functions

1 February 1992

journal article
Published by Canadian Science Publishing in Canadian Journal of Chemistry

Vol. 70 (2) , 290-295
https://doi.org/10.1139/v92-041

Abstract

Sequences of even-tempered basis sets of atom-centered Gaussian-type functions are employed to explore the accuracy that can be achieved for the ground state energies of the H₃²⁺ and H₄³⁺ species in calculations using finite basis sets. These systems are considered as prototypes for the treatment of polyatomic molecules of arbitrary symmetry within the algebraic approximation. Keywords: algebraic approximation, basis sets, even-tempered, universal.

Keywords

GROUND STATE

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On the accuracy of the algebraic approximation in electronic structure calculations for the ground states of H32+ and H43+ using basis sets of atom-centred Gaussian-type functions

Abstract

Keywords

On the accuracy of the algebraic approximation in electronic structure calculations for the ground states of H₃²⁺ and H₄³⁺ using basis sets of atom-centred Gaussian-type functions