Abstract
The potential energy surface (PES) of bulky mercury clusters with n = 4-6 (n is the number of atoms) was studied in the framework of the MNDO method. It is shown that the bonding character of the highest occupied molecular orbital is one of the conditions providing the relative stability of such systems. The possibility of generating this electronic structure of a cluster nucleus is discussed. The effect of atomic bonding in the cluster on the stability of the molecular systems under study is examined.
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Tomilin, O.B., Akamova, L.V., Yudin, P.A. et al. Electronic Structure and Stability of Bulky Mercury Clusters. Journal of Structural Chemistry 42, 519–525 (2001). https://doi.org/10.1023/A:1013108820979
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DOI: https://doi.org/10.1023/A:1013108820979