The ionized states of 6,6-dimethylfulvene; the vibrational energy levels studied by photoionization, configuration interaction and density functional calculations
The UV-photoelectron spectrum of 6,6-dimethylfulvene recorded at hv=50 eV with the scaled symmetry-adapted cluster configuration interaction (SAC-CI) ionic states(in red). [Display omitted] •Synchrotron based photoionization.•Spectral assignment using symmetry-adapted cluster configuration interacti...
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| Published in: | Chemical physics letters Vol. 796; p. 139558 |
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| Main Authors: | , , , , , , |
| Format: | Journal Article |
| Language: | English |
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01-06-2022
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| Abstract | The UV-photoelectron spectrum of 6,6-dimethylfulvene recorded at hv=50 eV with the scaled symmetry-adapted cluster configuration interaction (SAC-CI) ionic states(in red).
[Display omitted]
•Synchrotron based photoionization.•Spectral assignment using symmetry-adapted cluster configuration interaction.•Franck-Condon spectral vibrational analyses.
A new synchrotron-based photoionization spectrum of 6,6-dimethylfulvene shows significant vibrational fine structure (VFS), in contrast to previous studies; this was successfully analysed by Franck-Condon (FC) methods. The sequence of ionic states in the range 7 to 19 eV has been determined by both symmetry adapted cluster configuration interaction and density functional methods, especially using the long-range corrected version of the Becke three-parameter hybrid functional (B3LYP) using the Coulomb-attenuating method (CAM-B3LYP). Both lead to reliable theoretical values for both the calculated vertical and adiabatic ionization energies. The FC profile for the lowest ionization energy (IE1, X2A2) shows extensive VFS which is analysed successfully. The second IE (A2B1) shows truncated structure owing to overlap with IE1. |
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| AbstractList | The UV-photoelectron spectrum of 6,6-dimethylfulvene recorded at hv=50 eV with the scaled symmetry-adapted cluster configuration interaction (SAC-CI) ionic states(in red).
[Display omitted]
•Synchrotron based photoionization.•Spectral assignment using symmetry-adapted cluster configuration interaction.•Franck-Condon spectral vibrational analyses.
A new synchrotron-based photoionization spectrum of 6,6-dimethylfulvene shows significant vibrational fine structure (VFS), in contrast to previous studies; this was successfully analysed by Franck-Condon (FC) methods. The sequence of ionic states in the range 7 to 19 eV has been determined by both symmetry adapted cluster configuration interaction and density functional methods, especially using the long-range corrected version of the Becke three-parameter hybrid functional (B3LYP) using the Coulomb-attenuating method (CAM-B3LYP). Both lead to reliable theoretical values for both the calculated vertical and adiabatic ionization energies. The FC profile for the lowest ionization energy (IE1, X2A2) shows extensive VFS which is analysed successfully. The second IE (A2B1) shows truncated structure owing to overlap with IE1. |
| ArticleNumber | 139558 |
| Author | Coreno, Marcello Vrønning Hoffmann, Søren Grazioli, Cesare de Simone, Monica Jones, Nykola C. Aitken, R. Alan Palmer, Michael H. |
| Author_xml | – sequence: 1 givenname: Michael H. orcidid: 0000-0001-6758-9217 surname: Palmer fullname: Palmer, Michael H. email: m.h.palmer@ed.ac.uk organization: School of Chemistry, University of Edinburgh, Joseph Black Building, David Brewster Road, Edinburgh EH9 3FJ, Scotland, UK – sequence: 2 givenname: Marcello surname: Coreno fullname: Coreno, Marcello email: marcello.coreno@elettra.eu organization: ISM-CNR, Istituto di Struttura della Materia, LD2 Unit, 34149 Trieste, Italy – sequence: 3 givenname: Monica surname: de Simone fullname: de Simone, Monica email: desimone@iom.cnr.it organization: IOM-CNR, Istituto Officina dei Materiali, Basovizza SS-14, Km 163.5, 34149 Trieste, Italy – sequence: 4 givenname: Cesare orcidid: 0000-0002-6255-2041 surname: Grazioli fullname: Grazioli, Cesare email: grazioli@iom.cnr.it organization: IOM-CNR, Istituto Officina dei Materiali, Basovizza SS-14, Km 163.5, 34149 Trieste, Italy – sequence: 5 givenname: Nykola C. orcidid: 0000-0002-4081-6405 surname: Jones fullname: Jones, Nykola C. email: nykj@phys.au.dk organization: ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C, Denmark – sequence: 6 givenname: Søren surname: Vrønning Hoffmann fullname: Vrønning Hoffmann, Søren email: vronning@phys.au.dk organization: ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C, Denmark – sequence: 7 givenname: R. Alan surname: Aitken fullname: Aitken, R. Alan email: raa@st-andrews.ac.uk organization: School of Chemistry, University of St Andrews, North Haugh, St Andrews, Fife KY16 9ST, Scotland, UK |
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| Cites_doi | 10.1063/1.5142268 10.1103/PhysRevA.88.062502 10.1016/0301-0104(87)80096-4 10.1002/hlca.19710540409 10.1063/1.5096254 10.1016/0009-2614(79)85173-8 10.1016/j.chemphys.2007.03.026 10.1063/1.436028 10.1107/S090904959800065X 10.1002/hlca.19710540303 10.1021/ct8004744 10.1016/0009-2614(72)80201-X 10.1021/jo00185a001 10.1002/anie.197304221 10.1016/j.cplett.2004.06.011 10.1002/hlca.660490159 10.1007/BF00533485 10.1016/j.chemphys.2006.07.025 |
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| Title | The ionized states of 6,6-dimethylfulvene; the vibrational energy levels studied by photoionization, configuration interaction and density functional calculations |
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