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Observation of the Low-Frequency Spectrum of the Water Dimer as a Sensitive Test of the Water Dimer Potential and Dipole Moment Surfaces.
Schwan, Raffael; Qu, Chen; Mani, Devendra; Pal, Nitish; van der Meer, Lex; Redlich, Britta; Leforestier, Claude; Bowman, Joel M; Schwaab, Gerhard; Havenith, Martina.
Afiliación
  • Schwan R; Physical Chemistry II, Department of Chemistry and Biochemistry, Ruhr-Universität Bochum, Bochum, Germany.
  • Qu C; Cherry L. Emerson Center for Scientific Computations and Department of Chemistry, Emory University, Atlanta, Georgia, 30322, USA.
  • Mani D; Physical Chemistry II, Department of Chemistry and Biochemistry, Ruhr-Universität Bochum, Bochum, Germany.
  • Pal N; Physical Chemistry II, Department of Chemistry and Biochemistry, Ruhr-Universität Bochum, Bochum, Germany.
  • van der Meer L; Radboud University, Institute for Molecules and Materials, FELIX Laboratory, 6525 ED, Nijmegen, The Netherlands.
  • Redlich B; Radboud University, Institute for Molecules and Materials, FELIX Laboratory, 6525 ED, Nijmegen, The Netherlands.
  • Leforestier C; Institut Charles Gerhardt, UMR 5253 CNRS-UM-ENSCM, Université de Montpellier, Place Eugène Bataillon, 34090, Montpellier, France.
  • Bowman JM; Cherry L. Emerson Center for Scientific Computations and Department of Chemistry, Emory University, Atlanta, Georgia, 30322, USA.
  • Schwaab G; Physical Chemistry II, Department of Chemistry and Biochemistry, Ruhr-Universität Bochum, Bochum, Germany.
  • Havenith M; Physical Chemistry II, Department of Chemistry and Biochemistry, Ruhr-Universität Bochum, Bochum, Germany.
Angew Chem Int Ed Engl ; 58(37): 13119-13126, 2019 Sep 09.
Article en En | MEDLINE | ID: mdl-31350942
Using the helium nanodroplet isolation setup at the ultrabright free-electron laser source FELIX in Nijmegen (BoHeNDI@FELIX), the intermolecular modes of water dimer in the frequency region from 70 to 550 cm-1 were recorded. Observed bands were assigned to donor torsion, acceptor wag, acceptor twist, intermolecular stretch, donor torsion overtone, and in-plane and out-of-plane librational modes. This experimental data set provides a sensitive test for state-of-the-art water potentials and dipole moment surfaces. Theoretical calculations of the IR spectrum are presented using high-level quantum and approximate quasiclassical molecular dynamics approaches. These calculations use the full-dimensional ab initio WHHB potential and dipole moment surfaces. Based on the experimental data, a considerable increase of the acceptor switch and a bifurcation tunneling splitting in the librational mode is deduced, which is a consequence of the effective decrease in the tunneling barrier.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Diagnostic_studies Idioma: En Revista: Angew Chem Int Ed Engl Año: 2019 Tipo del documento: Article País de afiliación: Alemania Pais de publicación: Alemania
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Diagnostic_studies Idioma: En Revista: Angew Chem Int Ed Engl Año: 2019 Tipo del documento: Article País de afiliación: Alemania Pais de publicación: Alemania