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

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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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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 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 10.1063/1.2179069 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

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