Abstract
For the valence 4p orbitals of the first-row transition metal atoms Sc through Zn, Gaussian-type basis functions are developed referring to excited 3d m4s14p1 electronic configurations. Molecular tests of the present work 4p sets are performed for the Cu atom, the diatomic Cu2 molecule, and Cu9 and Cu13 clusters, and the results are compared with those from two literature sets.
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Schedule a callMore From: Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
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