Spin State Energetics of VGen−/0 (n = 5–7) Clusters and New Assignments of the Anion Photoelectron Spectra

The geometrical structures, electron leading configurations, and relative energies of the low‐lying states of VGen−/0 (n = 5–7) clusters have been investigated with density functional theory and CASSCF/CASPT2 method. The pure GGA BP86 functional gave almost the same relative energy order for the low...

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Veröffentlicht in:	Journal of computational chemistry 2018-09, Vol.39 (25), p.2103-2109
Hauptverfasser:	Van Tan Tran, Tran, Quoc Tri
Format:	Artikel
Sprache:	eng
Schlagworte:	Anions Clusters Density functional theory Ground state Isomers
Online-Zugang:	Volltext
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