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Nonempirical calculations on diatomic transition metals. II. RHF investigation of lowest closed‐shell states of homonuclear 3 d transition‐metal dimers
Author(s) -
Wolf Andreas,
Schmidtke HansHerbert
Publication year - 1980
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560180507
Subject(s) - homonuclear molecule , diatomic molecule , open shell , chemistry , atomic physics , formalism (music) , dimer , basis set , transition metal , polarization (electrochemistry) , molecular physics , computational chemistry , molecule , physics , catalysis , density functional theory , art , musical , biochemistry , organic chemistry , visual arts
Potential‐energy curves of the 3 d dimer series Sc 2 through Cu 2 are calculated for the lowest closed‐shell states within the nonempirical RHF formalism using limited basis sets of minimal to near‐double‐zeta–plus‐polarization size. Calculated spectroscopic constants are compared to semiempirical results as well as to experimental estimates. The possibility for closed‐ or open‐shell ground states is discussed for each dimer. For diatomic Sc and Cu a detailed study of basis set effects on calculated molecular constants is carried out.