AI Article Synopsis
- The study presents calculated vertical detachment energies (VDEs) for differently sized nitrate-water clusters using various theoretical methods like HF, B3LYP, MP2, and CCSD(T).
- It finds that certain calculations (B3LYP and CCSD(T)) closely match the experimentally obtained VDE values.
- The research also suggests that calculated VDEs for small solvated clusters, combined with a general theoretical expression, can help estimate VDEs for larger clusters, including bulk materials.
Article 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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| http://dx.doi.org/10.1039/c0cp02556a | DOI Listing |
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