Computational and experimental investigation of intermolecular states and forces in the benzene–helium van der Waals complex
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Computational and experimental investigation of intermolecular states and forces in the benzene–helium van der Waals complex

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Computational and experimental investigation of intermolecular states and forces in the benzene–helium van der Waals complex

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dc.contributor.author Lee, Soohyun
dc.contributor.author Chung, James S.
dc.contributor.author Felker, Peter M.
dc.contributor.author López Cacheiro, Javier
dc.contributor.author Fernández, Berta
dc.contributor.author Bondo Pedersen, Thomas
dc.contributor.author Koch, Henrik
dc.date.accessioned 2010-07-28T11:40:15Z
dc.date.available 2010-07-28T11:40:15Z
dc.date.issued 2003
dc.identifier.uri http://hdl.handle.net/10550/16691
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000119000024012956000001&idtype=cvips&prog=normal&doi=10.1063/1.1628217 en
dc.source LEE, Soohyun ; CHUNG, James S. ; FELKER, Peter M. ; LÓPEZ CACHEIRO, Javier ; FERNÁNDEZ, Berta. Computational and experimental investigation of intermolecular states and forces in the benzene–helium van der Waals complex. En: Journal of Chemical Physics, 2003, vol 119, no. 24 en
dc.subject Organic Compounds ; Helium Neutral Atoms ; Intermolecular Mechanics ; Quasimolecules ; Potential Energy Surfaces ; Ab Initio Calculations ; Coupled Cluster Calculations ; Lennard-Jones Potential ; Isotope Effects ; Isomerism ; Rotational States ; Raman Spectra en
dc.title Computational and experimental investigation of intermolecular states and forces in the benzene–helium van der Waals complex en
dc.type info:eu-repo/semantics/article en
dc.type info:eu-repo/semantics/publishedVersion en
dc.subject.unesco UNESCO::FÍSICA::Química física en
dc.identifier.doi 10.1063/1.1628217 en
dc.description.abstractenglish A study of the intermolecular potential-energy surface (IPS) and the intermolecular states of the perprotonated and perdeuterated benzene–He complex is reported. From a fit to ab initio data computed within the coupled cluster singles and doubles including connected triples model for 280 interaction geometries, an analytic IPS including two- to four-body atom–atom terms is obtained. This IPS, and two other Lennard-Jones atom–atom surfaces from the literature, are each employed in dynamically exact (within the rigid-monomer approximation) calculations of J = 0 intermolecular states of the isotopomers. Rotational constants and Raman-scattering coefficients for intermolecular vibrational transitions are also calculated for each of the three surfaces. The calculated results are compared with experimental results reported herein pertaining to intermolecular Raman spectra of benzene–He. The calculated rotational constants are compared with experimental values from the literature. The fitted IPS of this work leads to calculated observables that match the experimental results very well. The IPSs from the literature are not as successful, specifically in regard to the intermolecular Raman spectra. en
dc.description.private Thomas.Bondo@uv.es en

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