title: Conformationally averaged vertical detachment energy of finite size NO3(-)·nH2O clusters: a route connecting few to many.
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.
authors.affiliation: Theoretical Chemistry Section, Bhabha Atomic Research Centre, Mumbai, India. akpathak@barc.gov.in
authors.forename: Arup Kumar
authors.initials: AK
authors.lastname: Pathak
authors.forename: Alok Kumar
authors.initials: AK
authors.lastname: Samanta
authors.forename: Dilip Kumar
authors.initials: DK
authors.lastname: Maity
mesh_terms: D008968:Molecular Conformation; D015394:Molecular Structure; D009566:Nitrates / Q000737:chemistry*; D010316:Particle Size
chemical_list: D009566:Nitrates