Abstract
Geometries and most stable spin states of Sc2 and Sc3 are studied through coupled cluster CCSD(T) calculations. The CCSD(T) calculations at dunning series basis sets (aug-cc-pVDZ, aug-cc-pVTZ and aug-cc-pVQZ) have been performed in order to analyze the stable structure and spin state of the Sc2 and Sc3. Then, a series of diverse DFT methods at different basis sets (6-31G (d), LANL2DZ and LANL2MB) are assessed for structural and vibrational properties in order to propose low cost accurate alternative to CCSD(T). Among all the employed DFT methods, BPV86/LANL2MB delivered better results for structural and frequency analysis. On the basis of better agreement, BPV86/LANL2MB is taken for the structural and vibrational analysis of the higher cluster n = 4–14. The vibrational analysis for higher clusters of scandium is reported for the first time.
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