title: Benchmark Calculations of the Energies for Binding Excess Electrons to Water Clusters.
abstract: State-of-the-art ADC(2), EOM-EA-CCSD, and EOM-EA-CCSD(2) many-body methods are used to calculate the energies for binding an excess electron to selected water clusters up to (H2O)24 in size. The systems chosen for study include several clusters for which the Hartree-Fock method either fails to bind the excess electron or binds it only very weakly. The three theoretical methods are found to give similar values of the electron binding energies. The reported electron binding energies are the most accurate to date for such systems, and these results should prove especially valuable as benchmarks for testing model potential approaches for describing the interactions of excess electrons with water clusters and bulk water.
authors.affiliation: Theoretische Chemie, Institut für Physikalische Chemie, Universität Heidelberg, D-69120 Heidelberg, Germany.
authors.forename: Victor P
authors.initials: VP
authors.lastname: Vysotskiy
authors.affiliation: Theoretische Chemie, Institut für Physikalische Chemie, Universität Heidelberg, D-69120 Heidelberg, Germany.
authors.forename: Lorenz S
authors.initials: LS
authors.lastname: Cederbaum
authors.affiliation: Department of Chemistry and Physics, Southeastern Louisiana University, Hammond, Louisiana 70402, United States.
authors.forename: Thomas
authors.initials: T
authors.lastname: Sommerfeld
authors.affiliation: Department of Chemistry and Center for Molecular and Materials Simulations, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States.
authors.forename: Vamsee K
authors.initials: VK
authors.lastname: Voora
authors.affiliation: Department of Chemistry and Center for Molecular and Materials Simulations, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States.
authors.forename: Kenneth D
authors.initials: KD
authors.lastname: Jordan