Vibrational spectroscopy of hydrogen-bonded systems: Six-dimensional simulation of the IR spectrum of F-(H2O) complex

Toffoli D., Sparta M., Christiansen O.

CHEMICAL PHYSICS LETTERS, vol.510, pp.36-41, 2011 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 510
  • Publication Date: 2011
  • Doi Number: 10.1016/j.cplett.2011.05.008
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.36-41
  • Middle East Technical University Affiliated: Yes


The vibrational dynamics of the F-(H2O) complex is studied using highly accurate six-dimensional molecular potential energy and dipole moment surfaces calculated at the CCSD (T)/cc-pVQZ and CCSD (T)/augcc-pVTZ levels with a multiresolution approach. The extent of mode-coupling is investigated with full vibrational configuration-interaction (FVCI) calculations. Coriolis coupling effects are also included with the aim to obtain quantitative agreement with the experimental data available. The vibrational absorption spectra of the molecule up to 4500 cm(-1) has been calculated from FVCI using the Lanczos method, and an assignment of the most important absorption bands has been provided with the aim to assist future experimental work on this system. (C) 2011 Elsevier B. V. All rights reserved.