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
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2851-6 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2851-6 | ||
| 245 | 0 | 0 | |a 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 |h [Elektronische Daten] |c [Bin Liu, Jucai Yang] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Arsenic sulfides |2 nationallicence | |
| 690 | 7 | |a Ground-state structure |2 nationallicence | |
| 690 | 7 | |a Electron affinity |2 nationallicence | |
| 690 | 7 | |a Ionization potential |2 nationallicence | |
| 690 | 7 | |a Dissociation energy |2 nationallicence | |
| 690 | 7 | |a Hardness |2 nationallicence | |
| 700 | 1 | |a Liu |D Bin |u Department of Environmental Science and Engineering, Inner Mongolia University of Technology, 010051, Hohhot, Peoples Republic of China |4 aut | |
| 700 | 1 | |a Yang |D Jucai |u Department of Environmental Science and Engineering, Inner Mongolia University of Technology, 010051, Hohhot, Peoples Republic of China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/12(2015-12-01), 1-12 |x 1610-2940 |q 21:12<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2851-6 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2851-6 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Liu |D Bin |u Department of Environmental Science and Engineering, Inner Mongolia University of Technology, 010051, Hohhot, Peoples Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Yang |D Jucai |u Department of Environmental Science and Engineering, Inner Mongolia University of Technology, 010051, Hohhot, Peoples Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/12(2015-12-01), 1-12 |x 1610-2940 |q 21:12<1 |1 2015 |2 21 |o 894 | ||