Quantum chemical study of the geometrical and electronic structures of ScSi{sub 3}{sup −/0} clusters and assignment of the anion photoelectron spectra
Journal Article
·
· Journal of Chemical Physics
The geometrical and electronic structures of ScSi{sub 3}{sup −/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 {sup 1}A{sub 1} of rhombic η{sup 2}-(Si{sub 3})Sc{sup −} isomer, whereas that of the neutral cluster was computed to be the {sup 2}A{sub 1} of the same isomer. All features in the 266 and 193 nm photoelectron spectra of ScSi{sub 3}{sup −} cluster were interpreted by the one- and two-electron detachments from the {sup 1}A{sub 1} of rhombic η{sup 2}-(Si{sub 3})Sc{sup −} 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{sup −1}.
- OSTI ID:
- 22660709
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 21 Vol. 144; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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