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Vibrational spectroscopy of hydrogen-bonded systems: Six-dimensional simulation of the IR spectrum of F -(H 2O) complex

TOFFOLI, DANIELE
•
Sparta, Manuel
•
Christiansen, Ove
2011
  • journal article

Periodico
CHEMICAL PHYSICS LETTERS
Abstract
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.
DOI
10.1016/j.cplett.2011.05.008
WOS
WOS:000291478400007
Archivio
http://hdl.handle.net/11368/2870439
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-79958858185
Diritti
metadata only access
Soggetti
  • Physical and Theoreti...

  • Physics and Astronomy...

Web of Science© citazioni
10
Data di acquisizione
Mar 26, 2024
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