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

Kamarchik E., Toffoli D., Christiansen O., Bowman J. M.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.119, pp.59-62, 2014 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 119
  • Publication Date: 2014
  • Doi Number: 10.1016/j.saa.2013.04.076
  • Journal Name: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.59-62
  • Keywords: Potential energy surfaces, Anharmonic vibrations, Ab initio calculations, Complexes, Hydrogen bonding, IR spectra, VIBRATIONAL SPECTROSCOPY, BASIS-SETS, HYDRATION, SPECTRUM, SYSTEMS, BR, CL
  • Middle East Technical University Affiliated: Yes

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. (C) 2013 Elsevier B.V. All rights reserved.