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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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Abstract

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.

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Acknowledgment

This work was supported by the Grant (No, 21263010) from the National Natural Science Foundation of China.

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  1. Department of Environmental Science and Engineering, Inner Mongolia University of Technology, Hohhot, 010051, Peoples Republic of China

    Bin Liu & Jucai Yang

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  1. Bin Liu
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Correspondence to Jucai Yang.

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Liu, B., Yang, J. 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. J Mol Model 21, 303 (2015). https://doi.org/10.1007/s00894-015-2851-6

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