Geometric and Electronic Structures for MnS2-/0 Clusters by Interpreting the Anion Photoelectron Spectrum with Quantum Chemical Calculations

Geometric and electronic structures of linear SMnS, cyclic η(2)-MnS2, and linear η(1)-MnS2 isomers of MnS2(-) clusters have been investigated with B3LYP, CCSD(T), and NEVPT2 methods. The ground state of the anionic cluster is determined as (5)Πg of the linear SMnS(-) isomer, while the ground state of the neutral cluster may be either the (4)Σg(-) of the same isomer or the (6)A1 of the η(2)-MnS2 cluster. The experimental photoelectron spectrum of the MnS2(-) cluster is interpreted by contributions of these two isomers. The high-intensity band at a binding energy of 2.94 eV is attributed to the (5)Πg → (4)Σg(-) transition between the linear SMnS(-/0) clusters. The lower energy feature in the spectrum at binding energies between 1.9 and 2.8 eV and exhibiting a low intensity, is ascribed to electron detachments within the less stable η(2)-MnS2(-/0) clusters. Ionizations from the lowest energy (7)A1 state of this isomer to the neutral (6)A1, (6)A2, (8)A2, and (6)B2 states are responsible for this part of the spectrum. The extreme low intensity part between 1.3 and 1.9 eV can be due to excited states of either SMnS(-) or η(2)-MnS2(-).

Jaar van publicatie:2015

BOF-keylabel:ja

IOF-keylabel:ja

BOF-publication weight:1

CSS-citation score:1

Auteurs:International

Authors from:Higher Education