ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The ground state energies of the helium atom, H2 molecule, and the HeH+ and H+3 molecular ions are calculated, using the variational method and basis sets of explicitly correlated Gaussian-type geminals. These energies are accurate to about 1 μhartree for He and H2 , about 27 μhartrees for HeH+, and an estimated 10 μhartrees for H+3. This accuracy is comparable to that of the Hylleraas-CI method and for diatomics approaches that obtained with explicitly-correlated basis sets in elliptical coordinates.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.458755
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