Quantum chemical study of the geometrical and electronic structures of ScSi3 −/0 clusters and assignment of the anion photoelectron spectra

The geometrical and electronic structures of ScSi3 −/0 clusters have been studied with the B3LYP, CCSD(T), and CASPT2 methods. The ground state of the anionic cluster was evaluated to be the 1A1 of rhombic η2-(Si3)Sc− isomer, whereas that of the neutral cluster was computed to be the 2A1 of the same...

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Bibliographic Details
Published in:The Journal of chemical physics 2016-06, Vol.144 (21)
Main Authors: Tran, Quoc Tri, Tran, Van Tan
Format: Article
Language:English
Subjects:
Clusters
Computer simulation
Organic chemistry
Quantum chemistry
Spectra
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Summary:The geometrical and electronic structures of ScSi3 −/0 clusters have been studied with the B3LYP, CCSD(T), and CASPT2 methods. The ground state of the anionic cluster was evaluated to be the 1A1 of rhombic η2-(Si3)Sc− isomer, whereas that of the neutral cluster was computed to be the 2A1 of the same isomer. All features in the 266 and 193 nm photoelectron spectra of ScSi3 − cluster were interpreted by the one- and two-electron detachments from the 1A1 of rhombic η2-(Si3)Sc− isomer. The Franck-Condon factor simulation results show that the first broad band starting at 1.78 eV in the spectra comprises several vibrational progression peaks of two totally symmetric modes with the corresponding frequencies of 296 and 354 cm−1.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4953082