Geometric and electronic structures of CrSin -/0/+(n=1-3) clusters from DMRG-CASPT2 calculations

The DMRG-CASPT2, CASPT2, and density functional theory (DFT) were applied to investigate the electronic states of the relevant isomers of CrSin-/0/+ (n = 1-3) clusters. To obtain reliable relative energies of the elec-tronic states and the electron detachment energies, the active spaces of DMRG-CASPT2 are extended to 20, 22, and 23 orbitals for CrSin-/0/+(n = 1-3) clusters. The bond distances, vibrational frequencies, and relative en-ergies of the electronic states of CrSin/0/+ (n = 1-3) clusters are reported. The calculated electron detachment energies are employed to interpret the photoelectron spectrum of CrSi3- cluster.

Automated summary

The electronic states of CrSin-/0/+ (n=1-3) clusters were investigated using DMRG-CASPT2, CASPT2, and DFT, with active spaces extended for accurate results. Calculated electron detachment energies were used to interpret the photoelectron spectrum of CrSi3- cluster.