title: Ab initio potential energy and dipole moment surfaces of the F(-)(H2O) complex.
abstract: We present full-dimensional, ab initio potential energy and dipole moment surfaces for the F(-)(H2O) complex. The potential surface is a permutationally invariant fit to 16,114 coupled-cluster single double (triple)/aVTZ energies, while the dipole surface is a covariant fit to 11,395 CCSD(T)/aVTZ dipole moments. Vibrational self-consistent field/vibrational configuration interaction (VSCF/VCI) calculations of energies and the IR-spectrum are presented both for F(-)(H2O) and for the deuterated analog, F(-)(D2O). A one-dimensional calculation of the splitting of the ground state, due to equivalent double-well global minima, is also reported.
authors.affiliation: Combustion Research Facility, Sandia National Laboratories, Livermore, CA 94551, USA.
authors.forename: Eugene
authors.initials: E
authors.lastname: Kamarchik
authors.forename: Daniele
authors.initials: D
authors.lastname: Toffoli
authors.forename: Ove
authors.initials: O
authors.lastname: Christiansen
authors.forename: Joel M
authors.initials: JM
authors.lastname: Bowman
mesh_terms: D000838:Anions / Q000737:chemistry; D003198:Computer Simulation; D005461:Fluorine / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D014867:Water / Q000737:chemistry*
chemical_list: D000838:Anions; D014867:Water; D005461:Fluorine
keywords: Ab initio calculations; Anharmonic vibrations; Complexes; Hydrogen bonding; IR spectra; Potential energy surfaces