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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

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	journal article	es_ES
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
dc.type.hasVersion	VoR	es_ES