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.
引用
收藏
页数：9
相关论文
共 50 条
  • [41] The redox series [Ru(bpy)2(L)]n, n =+3,+2,+1, 0, with L = bipyridine, "click" derived pyridyl-triazole or bis-triazole: a combined structural, electrochemical, spectroelectrochemical and DFT investigation
    Hohloch, Stephan
    Schweinfurth, David
    Sommer, Michael G.
    Weisser, Fritz
    Deibel, Naina
    Ehret, Fabian
    Sarkar, Biprajit
    DALTON TRANSACTIONS, 2014, 43 (11) : 4437 - 4450
  • [42] Hydrogen evolution reactions between small-sized GanM (M = Ga, Al; n=0, 1, 2, 3) clusters and water molecules
    Diao, Kai
    Shi, Shunping
    Yan, Min
    Hu, Jiabao
    Tang, Leilei
    Wan, Mingjie
    JOURNAL OF MOLECULAR LIQUIDS, 2022, 365
  • [43] Experimental and theoretical studies of the structural and electronic properties of vanadium benzene sandwich clusters and their anions: VnBzn0/- (n=1-5) and VnBzn-10/- (n=2-5)
    Masubuchi, Tsugunosuke
    Iwasa, Takeshi
    Nakajima, Atsushi
    JOURNAL OF CHEMICAL PHYSICS, 2014, 141 (21)
  • [44] Interaction between O2 and neutral/charged Aun (n=1-3) clusters: A comparative study between density-functional theory and coupled cluster calculations
    Zhao, Yu
    Khetrapal, Navneet Singh
    Li, Hui
    Gao, Yi
    Zeng, Xiao Cheng
    CHEMICAL PHYSICS LETTERS, 2014, 592 : 127 - 131
  • [45] Benchmark Electronic Structure Calculations for H3O+(H2O)n, n=0-5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction
    Heindel, Joseph P.
    Yu, Qi
    Bowman, Joel M.
    Xantheas, Sotiris S.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2018, 14 (09) : 4553 - 4566
  • [46] Probing the structures, stabilities, and electronic properties of neutral and charged carbon-doped lithium CLinμ(n=2-20, μ=0, ±1) clusters from unbiased CALYPSO method
    Zhang, Shuai
    Zhang, Yu
    Lu, Zhiwen
    Shen, Xianbo
    Li, Genquan
    Peng, Feng
    Bu, Xiaoning
    JOURNAL OF MATERIALS SCIENCE, 2016, 51 (20) : 9440 - 9454
  • [47] Introducing hafnium to atomically small- and medium-sized tin clusters (HfSn n 0/-/2-( n=4-17)): A computational investigation of geometrical and growth behavior, spectral properties, electronic configuration and thermochemistry
    Zhang, Yanpeng
    Yang, Jucai
    Dong, Caixia
    Li, Xiaojun
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2024, 315
  • [48] Experimental Fingerprints for Redox-Active Terpyridine in [Cr(tpy)2] (PF6)n (n=3-0), and the Remarkable Electronic Structure of [Cr(tpy)2]1-
    Scarborough, Christopher C.
    Lancaster, Kyle M.
    DeBeer, Serena
    Weyhermueller, Thomas
    Sproules, Stephen
    Wieghardt, Karl
    INORGANIC CHEMISTRY, 2012, 51 (06) : 3718 - 3732
  • [49] Time-dependent density functional theory study on electronic excited states of the hydrogen-bonded solute-solvent phenol-(H2O)n (n=3-5) clusters
    Wang, Se
    Hao, Ce
    Gao, Zhanxian
    Chen, Jingwen
    Qiu, Jieshan
    JOURNAL OF LUMINESCENCE, 2011, 131 (11) : 2279 - 2285
  • [50] Probing Structural, Electronic, and Magnetic Properties of Iron-Doped Semiconductor Clusters Fe2Gen-/0 (n=3-12) via Joint Photoelectron Spectroscopy and Density Functional Study
    Liang, Xiao-Qing
    Deng, Xiao-Jiao
    Lu, Sheng-Jie
    Huang, Xiao-Ming
    Zhao, Ji-Jun
    Xu, Hong-Guang
    Zheng, Wei-Jun
    Zeng, Xiao Cheng
    JOURNAL OF PHYSICAL CHEMISTRY C, 2017, 121 (12) : 7037 - 7046
12345