ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Potential-energy curves of the 3d dimer series Sc2 through Cu2 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.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560180507
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