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  • Title: Conformationally averaged vertical detachment energy of finite size NO3(-)·nH2O clusters: a route connecting few to many.
    Author: Pathak AK, Samanta AK, Maity DK.
    Journal: Phys Chem Chem Phys; 2011 Apr 07; 13(13):6315-8. PubMed ID: 21359396.
    Abstract:
    We report conformationally averaged VDEs (VDE(w)(n)) for different sizes of NO(3)(-)·nH(2)O clusters calculated by using uncorrelated HF, correlated hybrid density functional (B3LYP, BHHLYP) and correlated ab intio (MP2 and CCSD(T)) theory. It is observed that the VDE(w)(n) at the B3LYP/6-311++G(d,p), B3LYP/Aug-cc-Pvtz and CCSD(T)/6-311++G(d,p) levels is very close to the experimentally measured VDE. It is shown that the use of calculated results of the conformationally averaged VDE for small-sized solvated negatively-charged clusters and a microscopic theory-based general expression for the same provides a route to obtain the VDE for a wide range of cluster sizes, including bulk.
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