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Lower Rydberg series of methane : A combined coupled cluster linear response and molecular quantum defect orbital calculation

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Lower Rydberg series of methane : A combined coupled cluster linear response and molecular quantum defect orbital calculation

dc.contributor.author	Pitarch Ruiz, José Vicente
dc.contributor.author	Sánchez de Merás, Alfredo
dc.contributor.author	Sánchez Marín, José
dc.contributor.author	Velasco, A. M.
dc.contributor.author	Martín, I.
dc.date.accessioned	2010-05-14T10:31:09Z
dc.date.available	2010-05-14T10:31:09Z
dc.date.issued	2006
dc.identifier.uri	http://hdl.handle.net/10550/2400
dc.language.iso	en	en
dc.relation	http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000124000012124313000001&idtype=cvips&prog=normal&doi=10.1063/1.2179069	en
dc.source	VELASCO, A.M. ; PITARCH RUIZ, J.V. ; SANCHEZ DE MERÁS, A. ; SANCHEZ MARÍN, J. ; MARTÍN, I. Lower Rydberg series of methane: A combined coupled cluster linear response and molecular quantum defect orbital calculation. En: Journal of Chemical Physics, 2006, vol. 124	en
dc.subject	Organic compounds ; Rydberg states ; Coupled cluster calculations ; Orbital calculations ; Oscillator strengths ; Photoexcitation ; Molecule-photon collisions ; Molecular configurations ; Ionisation potential	en
dc.title	Lower Rydberg series of methane : A combined coupled cluster linear response and molecular quantum defect orbital calculation	en
dc.type	journal article	es_ES
dc.subject.unesco	UNESCO::FÍSICA::Química física	en
dc.identifier.doi	10.1063/1.2179069	en
dc.description.abstractenglish	Vertical excitation energies as well as related absolute photoabsorption oscillator strength data are very scarce in the literature for methane. In this study, we have characterized the three existing series of low-lying Rydberg states of CH4 by computing coupled cluster linear response (CCLR) vertical excitation energies together with oscillator strengths in the molecular-adapted quantum defect orbital formalism from a distorted Cs geometry selected on the basis of outer valence green function calculations. The present work provides a wide range of data of excitation energies and absolute oscillator strengths which correspond to the Rydberg series converging to the three lower ionization potential values of the distorted methane molecule, in energy regions for which experimentally measured data appear to be unavailable.	en
dc.description.private	Jose.V.Pitarch@uv.es Alfredo.Sanchez@uv.es Jose.Sanchez@uv.es	en
dc.type.hasVersion	VoR	es_ES