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A New Interpretation of the Photoelectron Spectrum of VSi4− Cluster by Density Functional Theory and Multiconfigurational CASSCF/CASPT2 Calculations
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2017-10-26 , DOI: 10.1016/j.cplett.2017.10.049
Van Tan Tran , Xuan Mai Thi Tran , Minh Thao Nguyen , Huu Tho Nguyen , Quoc Tri Tran

The geometrical and electronic structures of the low-lying states of VSi4−/0 clusters as computed with the density functional theory and the multiconfigurational CASSCF/CASPT2 method are reported. The results show that the appropriate functionals to investigate the VSi4−/0 clusters are the pure GGA BP86 and PBE functionals, while the hybrid B3LYP and PBE0 functionals underestimate the energies of the high-spin states. All features in the photoelectron spectrum of VSi4 cluster are interpreted based on the one-electron detachments from the 1A′ of trigonal bipyramid VSi4 isomer in which the V atom is distributed in the equatorial corner of the bipyramid.

中文翻译:

VSI的光电子能谱的新解读4 -簇的密度泛函理论和Multiconfigurational CASSCF / CASPT2计算

报道了利用密度泛函理论和多构型CASSCF / CASPT2方法计算的VSi 4- / 0团簇低态的几何和电子结构。结果表明,研究VSi 4- / 0簇的合适功能是纯GGA BP86和PBE功能,而混合B3LYP和PBE0功能低估了高自旋态的能量。在VSI的光电子能谱所有功能4 -集群是基于解释的单电子分队从1个三角双锥VSI的A' 4 -异构体,其中在V原子分布在双锥的赤道角。
更新日期:2017-10-27
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