Abstract
The electronic structures of the valence and first excited states for Nb2 have been calculated within the local spin density approximation using the LCAO method. Calculations were done with basis sets of the neutral atom consisting of occupied plus virtual orbitals generated with different occupation numbers of the 4d and 5s orbitals. In addition polarization functions have been included by using the 4d, 5s and 5p functions for ionized atom. Inclusion of the ionized basis is found to be important while the addition of basis functions with changes in occupation numbers for the 4d and 5s electrons do not give any further improvement.
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© 1987 Plenum Press, New York
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Rosén, A., Wahnström, T. (1987). Analysis of the Basis Set Dependency on the Electronic Structure of Nb2 . In: Jena, P., Rao, B.K., Khanna, S.N. (eds) Physics and Chemistry of Small Clusters. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-0357-3_73
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DOI: https://doi.org/10.1007/978-1-4757-0357-3_73
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