A combined theoretical and experimental determination of the electronic spectrum of acetone

Roderic Mòbil

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A combined theoretical and experimental determination of the electronic spectrum of acetone

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dc.contributor.author Merchán Bonete, Manuela
dc.contributor.author Roos, Björn O.
dc.contributor.author Mc Diarmid, Ruth
dc.contributor.author Xing, Xing
dc.date.accessioned 2010-07-28T11:54:19Z
dc.date.available 2010-07-28T11:54:19Z
dc.date.issued 1996
dc.identifier.uri http://hdl.handle.net/10550/16709
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000104000005001791000001&idtype=cvips&prog=normal&doi=10.1063/1.470976 en
dc.source MERCHÁN, Manuela ; ROOS, Björn O. ; McDIAMID, Ruth ; XING, Xing. A combined theoretical and experimental determination of the electronic spectrum of acetone. En: Journal of Chemical Physics, 1997, vol. 104, no. 5 en
dc.subject Ab Initio Calculations ; Acetone ; Bond Lengths ; Carbon Monoxide ; Electron Spectra ; Energy ; Ground States ; Multi−Photon Processes ; Photoacoustic Spectroscopy ; Photoionization ; Polarization ; Rydberg States ; Surfaces en
dc.title A combined theoretical and experimental determination of the electronic spectrum of acetone 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 10.1063/1.470976 en
dc.description.abstractenglish A combined ab initio and experimental investigation has been performed of the main features of the electronic spectrum of acetone. Vertical transition energies have been calculated from the ground to the ny→π∗, π→π∗, σ→π∗, and the n=3 Rydberg states. In addition, the 1A1 energy surfaces have been studied as functions of the CO bond length. The 1A1 3p and 3d states were found to be heavily perturbed by the π→π∗ state. Resonant multiphoton ionization and polarization‐selected photoacoustic spectra of acetone have been measured and observed transitions were assigned on internal criteria. The calculated vertical transition energies to the ny→π∗ and all Rydberg states were found to be in agreement with experiment. This includes the 3s‐, all three 3p‐, and the A1, B1, and B2 3d‐Rydberg states. By contrast, there is little agreement between the calculated and experimental relative intensities of the A1 and B2 3d‐Rydberg transitions. In addition, anomalously intense high vibrational overtone bands of one of the 3p‐Rydberg transitions have been observed. These results confirm the strong perturbation of the 3p‐ and 3d‐Rydberg states by the π→π∗ state found in the theoretical calculation and support the calculated position of this unobserved state. en
dc.description.private merchan@uv.es en


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Roderic Mòbil