期刊
CHEMICAL PHYSICS LETTERS
卷 785, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.cplett.2021.139166
关键词
DMRG-CASPT2; CrSin-/0/+ (n=1-3) clusters; Electron detachment energy; Electronic state; Relative energy
资金
- [B2021.SPD.04]
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.
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据