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BETA
Piancastelli, Maria NovellaORCID iD iconorcid.org/0000-0003-3303-7494
Alternative names
Publications (10 of 87) Show all publications
Boudjemia, N., Jankala, K., Gejo, T., Nagaya, K., Tamasaku, K., Huttula, M., . . . Oura, M. (2019). Deep core photoionization of iodine in CH3I and CF3I molecules: how deep down does the chemical shift reach?. Physical Chemistry, Chemical Physics - PCCP, 21(10), 5448-5454
Open this publication in new window or tab >>Deep core photoionization of iodine in CH3I and CF3I molecules: how deep down does the chemical shift reach?
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2019 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 21, no 10, p. 5448-5454Article in journal (Refereed) Published
Abstract [en]

Hard X-ray electron spectroscopic study of iodine 1s and 2s photoionization of iodomethane (CH3I) and trifluoroiodomethane (CF3I) molecules is presented. The experiment was carried out at the SPring-8 synchrotron radiation facility in Japan. The results are analyzed with the aid of relativistic molecular and atomic calculations. It is shown that charge redistribution within the molecule is experimentally observable even for very deep levels and is a function of the number of electron vacancies. We also show that the analysis of Auger spectra subsequent to hard X-ray photoionization can be used to provide insight into charge distribution in molecules and highlight the necessity of quantum electrodynamics corrections in the prediction of core shell binding energies in molecules that contain heavy atoms.

National Category
Physical Chemistry Theoretical Chemistry
Identifiers
urn:nbn:se:uu:diva-381084 (URN)10.1039/c8cp07307d (DOI)000461722800009 ()30793147 (PubMedID)
Available from: 2019-04-23 Created: 2019-04-23 Last updated: 2019-04-23Bibliographically approved
Oura, M., Gejo, T., Nagaya, K., Kohmura, Y., Tamasaku, K., Journel, L., . . . Simon, M. (2019). Hard x-ray photoelectron spectroscopy on heavy atoms and heavy-element containing molecules using synchrotron radiation up to 35 keV at SPring-8 undulator beamlines. New Journal of Physics, 21, Article ID 043015.
Open this publication in new window or tab >>Hard x-ray photoelectron spectroscopy on heavy atoms and heavy-element containing molecules using synchrotron radiation up to 35 keV at SPring-8 undulator beamlines
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2019 (English)In: New Journal of Physics, ISSN 1367-2630, E-ISSN 1367-2630, Vol. 21, article id 043015Article in journal (Refereed) Published
Abstract [en]

We have recently initiated hard x-ray photoelectron spectroscopy experiments on heavy atoms and heavy-element containing molecules in gas phase by using synchrotron radiation up to 35 keV at SPring-8 undulator beamlines. We have successfully measured deep inner-shell photoelectron spectra, as well asL-MMandM-NNAuger electron spectra excited below and above the K-edge of heavy elements. Target specimens utilized for the preliminary experiments are Ar, Kr and Xe atoms, and also iodine in iodomethane (CH3I) and trifluoroiodomethane (CF3I) molecules, respectively. We show some selected results on the extracted core-hole lifetime broadenings for the iodine 1s core level of the CH3I molecule and also for the Xe 2s, 2p core levels, to compare with theoretical values. The L-MMAuger electron spectra of Kr recorded at 13 and 16.6 keV excitation energies are also shown as typical examples, and the spectrum measured above the K-edge, i.e. 14.327 keV, is analyzed based on theoretical calculations using the Hartree-Fock method. As a result, we give a tentative assignment for the double-core-hole hyper-satellite LL-LMM Auger transitions of the Kr atom.

Keywords
atomic and molecular science, gas-phase HAXPES, hard x-ray undulator radiation
National Category
Atom and Molecular Physics and Optics
Identifiers
urn:nbn:se:uu:diva-382853 (URN)10.1088/1367-2630/ab09a3 (DOI)000464497900002 ()
Available from: 2019-05-16 Created: 2019-05-16 Last updated: 2019-05-16Bibliographically approved
Kushawaha, R. K., Ponzi, A., Guillemin, R., Travnikova, O., Patanen, M., Nandi, S., . . . Decleva, P. (2019). Multi-slit-type interference in carbon 2s photoionization of polyatomic molecules: from a fundamental effect to structural parameters. Physical Chemistry, Chemical Physics - PCCP, 21(25), 13600-13610
Open this publication in new window or tab >>Multi-slit-type interference in carbon 2s photoionization of polyatomic molecules: from a fundamental effect to structural parameters
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2019 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 21, no 25, p. 13600-13610Article in journal (Refereed) Published
Abstract [en]

In molecular photoemission, the analogue of the celebrated Young's double slit experiment is coherent electron emission from two equivalent atomic centers, giving rise to an interference pattern. Here multi-slit interference is investigated in inner-valence photoionization of propane, n-butane, isobutane and methyl peroxide. A more complex pattern is observed due to molecular orbital delocalization in polyatomic molecules, blurring the distinction between interference and diffraction. The potential to extract geometrical information is emphasized, as a more powerful extension of the EXAFS technique. Accurate reproduction of experimental features is obtained by simulations at the static Density Functional Theory level.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY, 2019
National Category
Atom and Molecular Physics and Optics
Identifiers
urn:nbn:se:uu:diva-391012 (URN)10.1039/c9cp00723g (DOI)000473056500017 ()31187832 (PubMedID)
Available from: 2019-08-21 Created: 2019-08-21 Last updated: 2019-08-21Bibliographically approved
Guillemin, R., Gerchikov, L., Sheinerman, S., Zmerli, M., Marin, T., Journel, L., . . . Simon, M. (2019). Photoelectron-Auger-electron angular-momentum transfer in core-ionized Ar: Beyond the standard post-collision-interaction model. Physical Review A: covering atomic, molecular, and optical physics and quantum information, 99(6), Article ID 063409.
Open this publication in new window or tab >>Photoelectron-Auger-electron angular-momentum transfer in core-ionized Ar: Beyond the standard post-collision-interaction model
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2019 (English)In: Physical Review A: covering atomic, molecular, and optical physics and quantum information, ISSN 2469-9926, E-ISSN 2469-9934, Vol. 99, no 6, article id 063409Article in journal (Refereed) Published
Abstract [en]

Electron-ion coincidence experimental data obtained following argon 1s photoionization are reported. Slow photoelectrons were measured in coincidence with Ar+ and Ar2+ ions, and the beta angular distribution parameter was obtained. The measured beta parameter for the Ar2+-photoelectron coincidence measurements shows a significant deviation from the beta = 2 expected value. With the support of a quantum mechanical theory of post-collision interaction (PCI) which goes beyond the standard model, we attribute this deviation to angular-momentum exchange due to the interaction of the photoelectron with the Auger electron, while the role of the residual ion is negligible. The main mechanism of angular-momentum transfer and its effect on the asymmetry parameter beta near the photoionization threshold are considered.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC, 2019
National Category
Fusion, Plasma and Space Physics Atom and Molecular Physics and Optics
Identifiers
urn:nbn:se:uu:diva-390207 (URN)10.1103/PhysRevA.99.063409 (DOI)000471941800002 ()
Available from: 2019-08-09 Created: 2019-08-09 Last updated: 2019-08-09Bibliographically approved
Ceolin, D., Liu, J.-C., da Cruz, V. V., Ågren, H., Journel, L., Guillemin, R., . . . Gel'mukhanov, F. (2019). Recoil-induced ultrafast molecular rotation probed by dynamical rotational Doppler effect. Proceedings of the National Academy of Sciences of the United States of America, 116(11), 4877-4882
Open this publication in new window or tab >>Recoil-induced ultrafast molecular rotation probed by dynamical rotational Doppler effect
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2019 (English)In: Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, E-ISSN 1091-6490, Vol. 116, no 11, p. 4877-4882Article in journal (Refereed) Published
Abstract [en]

Observing and controlling molecular motion and in particular rotation are fundamental topics in physics and chemistry. To initiate ultrafast rotation, one needs a way to transfer a large angular momentum to the molecule. As a showcase, this was performed by hard X-ray C1s ionization of carbon monoxide accompanied by spinning up the molecule via the recoil "kick" of the emitted fast photoelectron. To visualize this molecular motion, we use the dynamical rotational Doppler effect and an X-ray "pump-probe" device offered by nature itself: the recoil-induced ultrafast rotation is probed by subsequent Auger electron emission. The time information in our experiment originates from the natural delay between the C1s photoionization initiating the rotation and the ejection of the Auger electron. From a more general point of view, time-resolved measurements can be performed in two ways: either to vary the "delay" time as in conventional time-resolved pump-probe spectroscopy and use the dynamics given by the system, or to keep constant delay time and manipulate the dynamics. Since in our experiment we cannot change the delay time given by the core-hole lifetime tau, we use the second option and control the rotational speed by changing the kinetic energy of the photoelectron. The recoil-induced rotational dynamics controlled in such a way is observed as a photon energy-dependent asymmetry of the Auger line shape, in full agreement with theory. This asymmetry is explained by a significant change of the molecular orientation during the core-hole lifetime, which is comparable with the rotational period.

Place, publisher, year, edition, pages
NATL ACAD SCIENCES, 2019
Keywords
rotational Doppler effect, recoil effect, ultrafast rotation, hard X-ray, Auger peak asymmetry
National Category
Atom and Molecular Physics and Optics
Identifiers
urn:nbn:se:uu:diva-379885 (URN)10.1073/pnas.1807812116 (DOI)000460911500027 ()30733297 (PubMedID)
Funder
Knut and Alice Wallenberg Foundation, KAW-2013.0020Swedish Research Council, 2015-03781German Research Foundation (DFG), Pu 180/6-1
Available from: 2019-03-25 Created: 2019-03-25 Last updated: 2019-03-25Bibliographically approved
Ueda, K., Sokell, E., Schippers, S., Aumayr, F., Sadeghpour, H., Burgdoerfer, J., . . . Tanaka, K. A. (2019). Roadmap on photonic, electronic and atomic collision physics: I. Light-matter interaction. Journal of Physics B: Atomic, Molecular and Optical Physics, 52(17), Article ID 171001.
Open this publication in new window or tab >>Roadmap on photonic, electronic and atomic collision physics: I. Light-matter interaction
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2019 (English)In: Journal of Physics B: Atomic, Molecular and Optical Physics, ISSN 0953-4075, E-ISSN 1361-6455, Vol. 52, no 17, article id 171001Article in journal (Refereed) Published
Abstract [en]

We publish three Roadmaps on photonic, electronic and atomic collision physics in order to celebrate the 60th anniversary of the ICPEAC conference. In Roadmap I, we focus on the light-matter interaction. In this area, studies of ultrafast electronic and molecular dynamics have been rapidly growing, with the advent of new light sources such as attosecond lasers and x-ray free electron lasers. In parallel, experiments with established synchrotron radiation sources and femtosecond lasers using cutting-edge detection schemes are revealing new scientific insights that have never been exploited. Relevant theories are also being rapidly developed. Target samples for photon-impact experiments are expanding from atoms and small molecules to complex systems such as biomolecules, fullerene, clusters and solids. This Roadmap aims to look back along the road, explaining the development of these fields, and look forward, collecting contributions from twenty leading groups from the field.

Place, publisher, year, edition, pages
IOP PUBLISHING LTD, 2019
Keywords
light-matter interaction, new light sources, synchrotron radiation sources, femtosecond lasers
National Category
Atom and Molecular Physics and Optics
Identifiers
urn:nbn:se:uu:diva-393642 (URN)10.1088/1361-6455/ab26d7 (DOI)000480388500001 ()
Available from: 2019-09-26 Created: 2019-09-26 Last updated: 2019-09-26Bibliographically approved
Puettner, R., Marchenko, T., Guillemin, R., Journel, L., Goldsztejn, G., Ceolin, D., . . . Simon, M. (2019). Si 1s(-1), 2s(-1) and 2p(-1) lifetime broadening of SiX4 (X = F, Cl, Br, CH3) molecules: SiF4 anomalous behaviour reassessed. Physical Chemistry, Chemical Physics - PCCP, 21(17), 8827-8836
Open this publication in new window or tab >>Si 1s(-1), 2s(-1) and 2p(-1) lifetime broadening of SiX4 (X = F, Cl, Br, CH3) molecules: SiF4 anomalous behaviour reassessed
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2019 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 21, no 17, p. 8827-8836Article in journal (Refereed) Published
Abstract [en]

The Si 1s(-1), Si 2s(-1), and Si 2p(-1) photoelectron spectra of the SiX4 molecules with X = F, Cl, Br, CH3 were measured. From these spectra the Si 1s(-1) and Si 2s(-1) lifetime broadenings were determined, revealing a significantly larger value for the Si 2s(-1) core hole of SiF4 than for the same core hole of the other molecules of the sequence. This finding is in line with the results of the Si 2p(-1) core holes of a number of SiX4 molecules, with an exceptionally large broadening for SiF4. For the Si 2s(-1) core hole of SiF4 the difference to the other SiX4 molecules can be explained in terms of Interatomic Coulomb Decay (ICD)-like processes. For the Si 2p(-1) core hole of SiF4 the estimated values for the sum of the Intraatomic Auger Electron Decay (IAED) and ICD-like processes are too small to explain the observed linewidth. However, the results of the given discussion render for SiF4 significant contributions from Electron Transfer Mediated Decay (ETMD)-like processes at least plausible. On the grounds of our results, some more molecular systems in which similar processes can be observed are identified.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY, 2019
National Category
Condensed Matter Physics Physical Chemistry
Identifiers
urn:nbn:se:uu:diva-390525 (URN)10.1039/c8cp07369d (DOI)000474599300018 ()30972388 (PubMedID)
Available from: 2019-08-14 Created: 2019-08-14 Last updated: 2019-08-14Bibliographically approved
Squibb, R. J., Sapunar, M., Ponzi, A., Richter, R., Kivimaki, A., Plekan, O., . . . Piancastelli, M. N. (2018). Acetylacetone photodynamics at a seeded free-electron laser. Nature Communications, 9, Article ID 63.
Open this publication in new window or tab >>Acetylacetone photodynamics at a seeded free-electron laser
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2018 (English)In: Nature Communications, ISSN 2041-1723, E-ISSN 2041-1723, Vol. 9, article id 63Article in journal (Refereed) Published
Abstract [en]

The first steps in photochemical processes, such as photosynthesis or animal vision, involve changes in electronic and geometric structure on extremely short time scales. Time-resolved photoelectron spectroscopy is a natural way to measure such changes, but has been hindered hitherto by limitations of available pulsed light sources in the vacuum-ultraviolet and soft Xray spectral region, which have insufficient resolution in time and energy simultaneously. The unique combination of intensity, energy resolution, and femtosecond pulse duration of the FERMI-seeded free-electron laser can now provide exceptionally detailed information on photoexcitation-deexcitation and fragmentation in pump-probe experiments on the 50-femtosecond time scale. For the prototypical system acetylacetone we report here electron spectra measured as a function of time delay with enough spectral and time resolution to follow several photoexcited species through well-characterized individual steps, interpreted using state-of-the-art static and dynamics calculations. These results open the way for investigations of photochemical processes in unprecedented detail.

National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-341497 (URN)10.1038/s41467-017-02478-0 (DOI)000419404200013 ()29302026 (PubMedID)
Available from: 2018-02-19 Created: 2018-02-19 Last updated: 2018-02-19Bibliographically approved
Capron, N., Casier, B., Sisourat, N., Piancastelli, M. N., Simon, M. & Carniato, S. (2018). Correction: Probing keto–enol tautomerism using photoelectron spectroscopy. Physical Chemistry, Chemical Physics - PCCP, 20(1), 695-695
Open this publication in new window or tab >>Correction: Probing keto–enol tautomerism using photoelectron spectroscopy
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2018 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 20, no 1, p. 695-695Article in journal (Refereed) Published
National Category
Physical Chemistry Atom and Molecular Physics and Optics
Identifiers
urn:nbn:se:uu:diva-347704 (URN)10.1039/c7cp90269g (DOI)000418374800071 ()
Note

WoS title: Probing keto-enol tautomerism using photoelectron spectroscopy (vol 17, pg 19991, 2015)

Correction for ‘Probing keto–enol tautomerism using photoelectron spectroscopy’ by Nathalie Capron et al., Phsical Chemistry Chemical Physics., 2015, vol. 17, issue 30, pages 19991–19996. DOI: 10.1039/c5cp02023a

Available from: 2018-04-17 Created: 2018-04-17 Last updated: 2018-04-17Bibliographically approved
Allum, F., Burt, M., Amini, K., Boll, R., Kockert, H., Olshin, P. K., . . . Rolles, D. (2018). Coulomb explosion imaging of CH3I and CH2CII photodissociation dynamics. Journal of Chemical Physics, 149(20), Article ID 204313.
Open this publication in new window or tab >>Coulomb explosion imaging of CH3I and CH2CII photodissociation dynamics
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2018 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 149, no 20, article id 204313Article in journal (Refereed) Published
Abstract [en]

The photodissociation dynamics of CH3I and CH2CII at 272 nm were investigated by time-resolved Coulomb explosion imaging, with an intense non-resonant 815nmprobe pulse. Fragment ion momenta over a widem/z range were recorded simultaneously by coupling a velocity map imaging spectrometer with a pixel imaging mass spectrometry camera. For both molecules, delay-dependent pump-probe features were assigned to ultraviolet-induced carbon-iodine bond cleavage followed by Coulomb explosion. Multi-mass imaging also allowed the sequential cleavage of both carbon-halogen bonds in CH2ClI to be investigated. Furthermore, delay-dependent relative fragment momenta of a pair of ions were directly determined using recoil-frame covariance analysis. These results are complementary to conventional velocity map imaging experiments and demonstrate the application of time-resolved Coulomb explosion imaging to photoinduced real-time molecular motion.

National Category
Physical Chemistry Atom and Molecular Physics and Optics
Identifiers
urn:nbn:se:uu:diva-372710 (URN)10.1063/1.5041381 (DOI)000451745000028 ()30501230 (PubMedID)
Funder
EU, FP7, Seventh Framework Programme, 238671EU, FP7, Seventh Framework Programme, FP7/2007-2013EU, FP7, Seventh Framework Programme, ERC-Kupper-614507EU, Horizon 2020, 641789German Research Foundation (DFG), RO 4577/1-1
Available from: 2019-01-09 Created: 2019-01-09 Last updated: 2019-01-09Bibliographically approved
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ORCID iD: ORCID iD iconorcid.org/0000-0003-3303-7494

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