Study on the structures of ScSi 4−/0 clusters by multiconfigurational CASSCF/CASPT2 methods

Abstract

The low-lying states of ScSi₄ ^−/0 clusters are investigated with B3LYP functional and CASSCF/CASPT2 methods. The ground state of the anionic cluster is the ¹ A′ (¹ A¹ ) of bipyramid η³ -(Si₄ )Sc⁻ isomer. The ground state of neutral cluster is the ² B₁ of bipyramid η⁴ -(Si₄ )Sc isomer. The planar η³ - (Si₄ )Sc^−/0 isomers are less stable than the bipyramid η³ -(Si₄ )Sc^−/0 isomers. The electron detachment energies of the anion cluster are calculated and compared with the experimental results. All features in photoelectron spectra are interpreted. The Franck-Condon factor simulations for the ¹ A′→1² A′ and ¹ A′→1² A″ transitions within the bipyramid η³ -(Si₄ )Sc^−/0 isomers is in agreement with the shape of the first band in the spectra.