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 (1)A1 of rhombic η(2)-(Si3)Sc(-) isomer, whereas that of the neutral cluster was computed to be the (2)A1 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 (1)A1 of rhombic η(2)-(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).
Theoretical and Physical Chemistry Division, Dong Thap University, 783-Pham Huu Lau, Cao Lanh City, Ward 6, Dong Thap, VietNam.
Quoc Tri
QT
Tran
Theoretical and Physical Chemistry Division, Dong Thap University, 783-Pham Huu Lau, Cao Lanh City, Ward 6, Dong Thap, VietNam.
Van Tan
VT
Tran