title: i-TTM Model for Ab Initio-Based Ion-Water Interaction Potentials. 1. Halide-Water Potential Energy Functions.
abstract: New potential energy functions (i-TTM) describing the interactions between halide ions and water molecules are reported. The i-TTM potentials are derived from fits to electronic structure data and include an explicit treatment of two-body repulsion, electrostatics, and dispersion energy. Many-body effects are represented through classical polarization within an extended Thole-type model. By construction, the i-TTM potentials are compatible with the flexible and fully ab initio MB-pol potential, which has recently been shown to accurately predict the properties of water from the gas to the condensed phase. The accuracy of the i-TTM potentials is assessed through extensive comparisons with CCSD(T)-F12, DF-MP2, and DFT data as well as with results obtained with common polarizable force fields for X(-)(H2O)n clusters with X(-) = F(-), Cl(-), Br(-), and I(-), and n = 1-8. By construction, the new i-TTM potentials will enable direct simulations of vibrational spectra of halide-water systems from clusters to bulk and interfaces.
authors.affiliation: Instituto de Física Fundamental (IFF-CSIC), CSIC , Serrano 123, 28006 Madrid, Spain.
authors.forename: Daniel J
authors.initials: DJ
authors.lastname: Arismendi-Arrieta
authors.affiliation: Department of Chemistry and Biochemistry, University of California , San Diego, La Jolla, California 92093, United States.
authors.forename: Marc
authors.initials: M
authors.lastname: Riera
authors.affiliation: Department of Chemistry and Biochemistry, University of California , San Diego, La Jolla, California 92093, United States.
authors.forename: Pushp
authors.initials: P
authors.lastname: Bajaj
authors.affiliation: Instituto de Física Fundamental (IFF-CSIC), CSIC , Serrano 123, 28006 Madrid, Spain.
authors.forename: Rita
authors.initials: R
authors.lastname: Prosmiti
authors.affiliation: Department of Chemistry and Biochemistry, University of California , San Diego, La Jolla, California 92093, United States.
authors.forename: Francesco
authors.initials: F
authors.lastname: Paesani