Ab initio potential energy and dipole moment surfaces of the F(-)(H2O) complex

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Feb 5:119:59-62. doi: 10.1016/j.saa.2013.04.076. Epub 2013 Apr 30.

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.

Keywords: Ab initio calculations; Anharmonic vibrations; Complexes; Hydrogen bonding; IR spectra; Potential energy surfaces.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Anions / chemistry
  • Computer Simulation
  • Fluorine / chemistry*
  • Hydrogen Bonding
  • Models, Molecular
  • Quantum Theory
  • Spectrophotometry, Infrared
  • Water / chemistry*

Substances

  • Anions
  • Water
  • Fluorine