Completely numerical calculations on diatomic molecules in the local-density approximation
- 1 April 1986
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 33 (4) , 2786-2788
- https://doi.org/10.1103/physreva.33.2786
Abstract
We have carried out completely numerical molecular-orbital calculations (i.e., no linear-combination-of-atomic-orbitals basis sets or cellular approximations) on 13 first- and second-row dimers from to in the local-density approximation. The resulting ground-state bond lengths, dissociation energies, and vibrational frequencies are reported and compared with experimental values.
Keywords
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