The ground and excited low-lying states of VSi20/-/+ clusters from CASSCF/CASPT2 calculations

被引：7
作者：
Minh Thao Nguyen [1 ,2 ]
Quoc Tri Tran [1 ]
Van Tan Tran [1 ]
机构：
[1] Dong Thap Univ, Theoret & Phys Chem Div, 783 Pham Huu Lau,Ward 6, Cao Lanh City, Dong Thap, Vietnam
[2] Vietnam Natl Univ Ho Chi Minh City, Dept Chem, Univ Sci, 227 Nguyen Van Cu,Dist 5, Ho Chi Minh City, Vietnam
来源：
CHEMICAL PHYSICS LETTERS | 2019年 / 721卷
关键词：
VSi20/-/+ clusters; CASSCF/CASPT2; Electronic state; Electron affinity; Ionization energy; Electron detachment energy; DENSITY-FUNCTIONAL THEORY; SILICON CLUSTERS; PHOTOELECTRON-SPECTROSCOPY; BASIS-SETS; ELECTRONIC-STRUCTURES; CORRELATION-ENERGY; SI-N; APPROXIMATION; STABILITY; ANIONS;
D O I：
10.1016/j.cplett.2019.02.043
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 geometric and electronic structures of the ground and excited low-lying states of VSi20/-/+ clusters were investigated by the CASSCF/CASPT2 method. The structural parameters, harmonic vibrational frequencies, relative energies, and atomic charges of the low-lying electronic states were presented and discussed. The ground states of VSi20/-/+ clusters were B-4(1), (5)A(1), and B-3(1 ) respectively. At the CASPT2 level, the electron affinity and ionization energy of the neutral clusters were evaluated to be 1.08 and 7.07 eV, respectively. The vertical detachment energies of the detachments of one electron from several orbitals of the anionic cluster were computed.
引用
收藏
页码：111 / 116
页数：6
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