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Theoretical prediction of the noble gas complexes HeAuF and NeAuF

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Abstract

Ab initio calculations were carried out to investigate the structures and the stability of the noble gas complexes HeAuF and NeAuF through MP2 and CCSD(T) methods. The HeAuF was predicted to have a linear structure with weak He—Au covalent bonding, the distance of which is closer to the covalent limit in comparison with the corresponding van der Waals limit. The dissociation energy with respect to He + AuF was found to be 24 and 26 kJ·mol−1 at the CCSD(T)/basis set B and B′ levels, respectively. However, similar calculations for NeAuF indicate that NeAuF is not a stable species.

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Authors and Affiliations

  1. School of Chemistry, Sichuan University, Chengdu, 610064, China

    Rong Chen, Hua Zhu & GuoSen Yan

  2. State Key Laboratory of Biotherapy, Sichuan University, Chengdu, 610064, China

    Hua Zhu

  3. Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, 210093, China

    DaiQian Xie

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  1. Rong Chen
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  2. Hua Zhu
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  3. DaiQian Xie
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  4. GuoSen Yan
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Correspondence to Hua Zhu.

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Supported by the National Natural Science Foundation of China (Grant No. 20403011)

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Chen, R., Zhu, H., Xie, D. et al. Theoretical prediction of the noble gas complexes HeAuF and NeAuF. Sci. China Ser. B-Chem. 52, 1987–1990 (2009). https://doi.org/10.1007/s11426-009-0255-0

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  • DOI: https://doi.org/10.1007/s11426-009-0255-0

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