Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
91 (1989), S. 4779-4784
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The first-order interaction energy between two He atoms is calculated for a range of interatomic distances with a large explicitly correlated basis set reproducing over 99.998% of the correlation energy of the He atom. The interaction energy obtained in basis sets of increasing size converges to within 0.1 μhartree. This accuracy is comparable to accuracy of calculations which use orbital basis sets of spdfgh quality. Our results agree well with values extracted from experiments. We also show that our largest He wave functions behave properly in the outer region of the He atom.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.456767
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