A DMRG-CASPT2 investigation on the electronic states of NiSin-/0/+ (n=1-3) clusters

被引：0
|
作者：
Tran, Van Tan [1 ]
机构：
[1] Dong Thap Univ, Theoret & Phys Chem Div, 783 Pham Huu Lau, Cao Lanh, Dong Thap, Vietnam
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2023年 / 1221卷
关键词：
DMRG-CASPT2; Electronic state; Relative energy; Detachment energy; Franck-Condon factor; BASIS-SETS; APPROXIMATION; DYNAMICS; ENERGY; CR; SI;
D O I：
10.1016/j.comptc.2023.114031
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The electronic states of NiSin- /0/+ (n = 1-3) clusters were studied using the DFT, RASPT2, and DMRG-CASPT2 methods. The DMRG-CASPT2 approach increases the complete active space to 18, 20, and 23 orbitals for NiSin-/ 0/+ (n = 1-3) clusters to attain accurate energies. The leading configurations, bond distances, vibrational frequencies, and relative energies of the electronic states of NiSin- /0/+ (n = 1-3) clusters are presented. The electron detachment energies of the anionic and neutral clusters are determined. The simulation of the Franck-Condon factors for the transition from the anionic to the neutral ground state within the NiSi3-/0 clusters reveals intense vibrational progressions.
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页数：9
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