caa a22 4500 605511764 CHVBK 20210128100652.0 cr unu---uuuuu 210128e20151201xx s 000 0 eng 10.1007/s00894-015-2851-6 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2851-6 Study on electronic structures and properties of neutral and charged arsenic sulfides [As n S3 (−1,0,+1), n =1-6] with the Gaussian-3 scheme [Elektronische Daten] [Bin Liu, Jucai Yang] The structures and energies of neutral and charged arsenic sulfides As n S3 (−1,0,+1) (n = 1-6) were studied systematically with the G3 method. The ground-state structures of these species are reported. The ground-state structures of As n S3 with n ≥ 4 can be considered as resulting from the replacement of an As atom of the ground-state structure of neutral As n+1S2 by an S atom. In neutral As n S3, the character of sulfur bonding is edge-bridging. The ground-state structures of anion As n S3 − sometimes differ from their corresponding neutral structures. In such case, they exhibit a terminal sulfur atom. The ground-state structures of cationic As n S3 + are also sometimes different from the corresponding neutral ones. There, sulfur bonding can exhibit face-capping and arsenic can be four-fold coordinated. The potential energy surfaces of As4S3 + and As5S3 + are very flat and co-existence of various isomers of As4S3 + and As5S3 + is possible. Reliable adiabatic electron affinities (AEAs) and adiabatic ionization potentials (AIPs) of As n S3 are predicted. There are odd-even alternations in both AEAs and AIPs as a function of size. In addition, the reliable vertical detachment energies (VDEs) and vertical ionization potentials (VIPs) are presented. The dissociation energies (DEs) of S (and/or its ion S(−/+)) from As n S3 species and their ions were calculated to examine relative stabilities. The hardnesses and HOMO-LUMO gaps of As n S3 (n = 1-6) were evaluated and used to discuss relative chemical reactivity. Springer-Verlag Berlin Heidelberg, 2015 Arsenic sulfides nationallicence Ground-state structure nationallicence Electron affinity nationallicence Ionization potential nationallicence Dissociation energy nationallicence Hardness nationallicence Liu Bin Department of Environmental Science and Engineering, Inner Mongolia University of Technology, 010051, Hohhot, Peoples Republic of China aut Yang Jucai Department of Environmental Science and Engineering, Inner Mongolia University of Technology, 010051, Hohhot, Peoples Republic of China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/12(2015-12-01), 1-12 1610-2940 21:12<1 2015 21 894 https://doi.org/10.1007/s00894-015-2851-6 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2851-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Liu Bin Department of Environmental Science and Engineering, Inner Mongolia University of Technology, 010051, Hohhot, Peoples Republic of China aut NATIONALLICENCE 700 1- Yang Jucai Department of Environmental Science and Engineering, Inner Mongolia University of Technology, 010051, Hohhot, Peoples Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/12(2015-12-01), 1-12 1610-2940 21:12<1 2015 21 894