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  • Title: Ab initio quantum mechanical charge field molecular dynamics simulation (QMCF-MD) of Bi(3+) in water.
    Author: Khan A, Weiss AK, Uddin R, Randolf BR, Rode BM, Hofer TS.
    Journal: J Phys Chem A; 2012 Aug 02; 116(30):8008-14. PubMed ID: 22747253.
    Abstract:
    The hydration of the Bi(III) ion was determined via an ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) simulation. Ten picosecond sampling was carried out to determine structural and dynamical properties of the Bi(III) ion in aqueous solution. In the first hydration shell, the ion is 9-fold coordinated with a maximum probability of the Bi-O distance at 2.51 Å. In total, 11 exchanges were observed in the first-shell showing associative, dissociative, and interexchange character. As with the dominant existence of 9-fold coordination, the geometry of the Bi(III) ion is in between the tricapped trigonal prism and the capped square antiprism.
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