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RESEARCH PRODUCT
Lower Rydberg series of methane: a combined coupled cluster linear response and molecular quantum defect orbital calculation.
J. Pitarch-ruizJosé Sánchez-marínAna VelascoAlfredo Sánchez De MerásInmaculada Martinsubject
Oscillator strengthIonisation potentialGeneral Physics and AstronomyOrganic compounds ; Rydberg states ; Coupled cluster calculations ; Orbital calculations ; Oscillator strengths ; Photoexcitation ; Molecule-photon collisions ; Molecular configurations ; Ionisation potentialsymbols.namesakeQuantum defectCoupled cluster calculationsOrganic compoundsOscillator strengthsPhysical and Theoretical Chemistry:FÍSICA::Química física [UNESCO]PhotoexcitationPhysicsMolecule-photon collisionsValence (chemistry)Rydberg statesMolecular configurationsOrbital calculationsUNESCO::FÍSICA::Química físicaPhotoexcitationCoupled clusterRydberg formulasymbolsIonization energyAtomic physicsExcitationdescription
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. Jose.V.Pitarch@uv.es Alfredo.Sanchez@uv.es Jose.Sanchez@uv.es
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2006-01-01 | The Journal of chemical physics |