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Interpretation of t...
Interpretation of the photoelectron, ultraviolet, and vacuum ultraviolet photoabsorption spectra of bromobenzene by ab initio configuration interaction and DFT computations
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- Palmer, Michael H. (författare)
- Univ Edinburgh, Sch Chem, Edinburgh EH9 3FJ, Midlothian, Scotland.
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- Ridley, Trevor (författare)
- Univ Edinburgh, Sch Chem, Edinburgh EH9 3FJ, Midlothian, Scotland.
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- Hoffmann, Soren Vronning (författare)
- Aarhus Univ, Dept Phys & Astron, ISA, DK-8000 Aarhus C, Denmark.
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- Jones, Nykola C. (författare)
- Aarhus Univ, Dept Phys & Astron, ISA, DK-8000 Aarhus C, Denmark.
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- Coreno, Marcello (författare)
- CNR IMIP, Trieste, Italy.
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- de Simone, Monica (författare)
- CNR IOM Lab TASC, Trieste, Italy.
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- Grazioli, Cesare (författare)
- CNR IOM Lab TASC, Trieste, Italy.;Univ Trieste, Dept Chem & Pharmaceut Sci, Trieste, Italy.
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- Zhang, Teng (författare)
- Uppsala universitet,Molekyl- och kondenserade materiens fysik
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- Biczysko, Malgorzata (författare)
- UOS Pisa, Natl Res Council ICCOM CNR, I-56124 Pisa, Italy.;Scuola Normale Super Pisa, I-56126 Pisa, Italy.
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- Baiardi, Alberto (författare)
- Scuola Normale Super Pisa, I-56126 Pisa, Italy.
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- Peterson, Kirk (författare)
- Washington State Univ, Dept Chem, Pullman, WA 99164 USA.
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Univ Edinburgh, Sch Chem, Edinburgh EH9 3FJ, Midlothian, Scotland Aarhus Univ, Dept Phys & Astron, ISA, DK-8000 Aarhus C, Denmark. (creator_code:org_t)
- AIP Publishing, 2015
- 2015
- Engelska.
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 143:16
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- New photoelectron, ultraviolet (UV), and vacuum UV (VUV) spectra have been obtained for bromobenzene by synchrotron study with higher sensitivity and resolution than previous work. This, together with use of ab initio calculations with both configuration interaction and time dependent density functional theoretical methods, has led to major advances in interpretation. The VUV spectrum has led to identification of a considerable number of Rydberg states for the first time. The Franck-Condon (FC) analyses including both hot and cold bands lead to identification of the vibrational structure of both ionic and electronically excited states including two Rydberg states. The UV onset has been interpreted in some detail, and an interpretation based on the super-position of FC and Herzberg-Teller contributions has been performed. In a similar way, the 6 eV absorption band which is poorly resolved is analysed in terms of the presence of two pi pi* states of (1)A(1) (higher oscillator strength) and B-1(2) (lower oscillator strength) symmetries, respectively. The detailed analysis of the vibrational structure of the 2(2)B(1) ionic state is particularly challenging, and the best interpretation is based on equation-of-motion-coupled cluster with singles and doubles computations. A number of equilibrium structures of the ionic and singlet excited states show that the molecular structure is less subject to variation than corresponding studies for iodobenzene. The equilibrium structures of the 3b(1)3s and 6b(2)3s (valence shell numbering) Rydberg states have been obtained and compared with the corresponding ionic limit structures.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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Palmer, Michael ...
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Ridley, Trevor
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Hoffmann, Soren ...
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Jones, Nykola C.
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Coreno, Marcello
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de Simone, Monic ...
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visa fler...
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Grazioli, Cesare
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Zhang, Teng
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Biczysko, Malgor ...
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Baiardi, Alberto
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Peterson, Kirk
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visa färre...
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