Please use this identifier to cite or link to this item: https://dspace.ctu.edu.vn/jspui/handle/123456789/109228
Title: Low-lying states of FeSiₙ⁻/º/⁺ (n = 1-2) clusters from DMRG-CASPT2 calculations
Authors: Tran, Van Tan
Tran, Quoc Tri
Phan, Trung Cang
Nguyen, Thi Hong Hanh
Ho, Sy Linh
Nguyen, Phu Tan
Hendrickx, Marc F.A.
Keywords: DMRG-CASPT2
Detachment energy
Relative energy
Franck Condon factors
Vibrational frequency
Issue Date: 2023
Series/Report no.: Vietnam journal of Chemitry;Vol.61, Iss.01 .- P.43-51
Abstract: The electronic states of FeSiₙ⁻/º/⁺ (n 1-2) clusters have been investigated with DFT, CASPT2, and DMRG- CASPT2 methods. By using relatively large active spaces, the DMRG-CASPT2 method is found to provide highly accurate relative energies for the various relevant electronic states. Leading configurations, bond distances, harmonic vibrational frequencies, and relative energies for the low-lying states of the title clusters are reported. Electron detachment energies for the ground states of the anionic and neutral clusters were estimated at the DMRG-CASPT2 level. Franck Condon factor simulations were performed for transitions from the anionic ground state to the neutral ground state and from the neutral ground state to the cationic ground state with the purpose to produce the vibrational progressions.
URI: https://dspace.ctu.edu.vn/jspui/handle/123456789/109228
ISSN: 2525-2321
Appears in Collections:Vietnam Journal of Chemistry

Files in This Item:
File Description SizeFormat 
_file_
  Restricted Access
5.39 MBAdobe PDF
Your IP: 18.116.15.124


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.