| 1. |
- Bolognesi, P., et al.
(författare)
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Inner shell excitation, ionization and fragmentation of pyrimidine
- 2010
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Ingår i: Journal of Physics, Conference Series. - : IOP Publishing. - 1742-6588 .- 1742-6596. ; 212, s. 012002-
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Tidskriftsartikel (refereegranskat)abstract
- The inner shell excitation and ionisation of pyrimidine have been studied at the carbon K edge by near-edge X ray absorption fine structure (NEXAFS) and X ray photoelectron (XPS) spectroscopies. The theoretical predictions of density functional theory (DFT) provide a satisfactory assignment of the complex spectra of this polyatomic molecule. The fragmentation following the C(1s -1)π* excitation has been investigated by resonant Auger electron-ion coincidence spectroscopy, which allows a site and state selective study.
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| 2. |
- Feyer, Vitaliy, et al.
(författare)
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Tautomerism in Cytosine and Uracil : An Experimental and Theoretical Core Level Spectroscopic Study
- 2009
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Ingår i: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 113:19, s. 5736-5742
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Tidskriftsartikel (refereegranskat)abstract
- The O, N, and C 1s core level photoemission spectra of the nucleobases cytosine and uracil have been measured in the vapor phase, and the results have been interpreted via theoretical calculations. Our calculations accurately predict the relative binding energies of the core level features observed in the experimental photoemission results and provide a full assignment. In agreement with previous work, a single tautomer of uracil is populated at 405 K, giving rise to relatively simple spectra. At 450 K, three tautomers of cytosine, one of which may consist of two rotamers, are identified, and their populations are determined. This resolves inconsistencies between recent laser studies of this molecule in which the rare imino-oxo tautomer was not observed and older microwave spectra in which it was reported.
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| 3. |
- Kivimäki, Antti, et al.
(författare)
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Fluorescence emission following core excitations in the water molecule
- 2006
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Ingår i: Journal of Physics B. - : IOP Publishing. - 0953-4075 .- 1361-6455. ; 39:5, s. 1101-1112
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Tidskriftsartikel (refereegranskat)abstract
- Photon-induced fluorescence spectroscopy has been used to study the fragmentation of the water molecule at the O 1s is edge. Fluorescence emission has been observed from the neutral fragments H, O and OH as well as from the ionic fragments O+ and OH+. The extracted fluorescence yields of the H Lyman-alpha emission and O 2p(3)(S-4)3p(P-3) -> 2p(3)(S-4)3s(S-3) transitions show the same structures as the total ion yield spectrum but with different relative intensities. The most intense fluorescence emission is restricted to the region of the core excitations, while above the O 1s ionization limit the signal is much weaker (in the case of H) or below the detection limit (O, OH and OH+). The fluorescence emission is concluded to follow from the following general cascade: the core-excited states decay by resonant Auger transitions, the final states reached undergo dissociation into ionic and neutral fragments, and fluorescence occurs from excited fragments. In the case of the OH (A(2)Sigma(+) -> X-2 Pi) emission, the decay of core-excited states through soft x-ray emission may also be responsible for the observed fluorescence.
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| 4. |
- Kivimäki, A., et al.
(författare)
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Observation of core-hole double excitations in water using fluorescence spectroscopy
- 2007
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Ingår i: Physical Review A. Atomic, Molecular, and Optical Physics. - 1050-2947 .- 1094-1622. ; 75:1, s. 014503-
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Tidskriftsartikel (refereegranskat)abstract
- The hydrogen Lyman-alpha, Balmer-alpha, and Balmer-beta emission has been measured from the H2O molecule at photon energies exceeding the 1s ionization threshold. Fluorescence emission is shown to be a sensitive probe to neutral core-hole doubly excited states and singly ionized 1s shake-up states that are embedded in the core ionization continuum. In addition, the photoabsorption spectrum of the water molecule in the energy range of the double excitations has been measured with better statistics than previously.
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| 5. |
- Larsson, Mats, et al.
(författare)
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Double core-hole formation in small molecules at the LCLS free electron laser
- 2013
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Ingår i: Journal of Physics B. - : IOP Publishing. - 0953-4075 .- 1361-6455. ; 46:16, s. 164030-
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Tidskriftsartikel (refereegranskat)abstract
- We have investigated nonlinear processes in small molecules by x-ray photoelectron spectroscopy using the Linac Coherent Light Source free electron laser, and by simulations. The main focus of the experiments was the formation of the two-site double core-hole (tsDCH) states in the molecules CO2, N2O and N-2. These experiments are described in detail and the results are compared with simulations of the photoelectron spectra. The double core-hole states, and in particular the tsDCH states, have been predicted to be highly sensitive to the chemical environment. The theory behind this chemical sensitivity is validated by the experiments. Furthermore, our simulations of the relative integrated intensities of the peaks associated with the nonlinear processes show that this type of simulation, in combination with experimental data, provides a useful tool for estimating the duration of ultra-short x-ray pulses.
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| 6. |
- Plekan, Oksana, et al.
(författare)
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An Experimental and Theoretical Core-Level Study of Tautomerism in Guanine
- 2009
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Ingår i: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 113:33, s. 9376-9385
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Tidskriftsartikel (refereegranskat)abstract
- The core level photoemission and near edge X-ray photoabsorption spectra of guanine in the gas phase have been measured and the results interpreted with the aid of high level ab initio calculations. Tautomers are clearly identified spectroscopically, and their relative free energies and Boltzmann populations at the temperature of the experiment (600 K) have been calculated and compared with the experimental results and with previous calculations. We obtain good agreement between experiment and the Boltzmann weighted theoretical photoemission spectra, which allows a quantitative determination of the ratio of oxo to hydroxy tautomer populations. For the photoabsorption spectra, good agreement is found for the C 1s and I 1s spectra but only fair agreement for the N 1s edge.
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| 7. |
- Sahlén, Martin, et al.
(författare)
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Experimental Verification of the Chemical Sensitivity of Two-Site Double Core-Hole States Formed by an X-Ray Free-Electron Laser
- 2012
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Ingår i: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 108:15, s. 153003-
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Tidskriftsartikel (refereegranskat)abstract
- We have performed x-ray two-photon photoelectron spectroscopy using the Linac Coherent Light Source x-ray free-electron laser in order to study double core-hole (DCH) states of CO2, N2O, and N-2. The experiment verifies the theory behind the chemical sensitivity of two-site DCH states by comparing a set of small molecules with respect to the energy shift of the two-site DCH state and by extracting the relevant parameters from this shift.
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