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Novel explorations of bonding in diatomic van der Waals molecules: high resolution rotational spectroscopy and advanced ab initio calculations - probing sources of discrepancies

2015/17/B/ST4/04016

Keywords

Descriptors

  • ST4_7: Fizyka chemiczna
  • ST4_1: Chemia fizyczna
  • ST4_15: Chemia teoretyczna i obliczeniowa

Panel

ST4 – Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development

Host institution

Uniwersytet Jagielloński, Wydział Fizyki, Astronomii i Informatyki Stosowanej

Voivodeship: małopolskie

Other projects carried out by the institution »

Principal investigator (from the host institution)

prof. Jarosław Stanisław Koperski

Number of co-investigators in the project: 7

Call

OPUS 9 – announced on 2015-03-16

Amount awarded
799 620 PLN
Project start date
2016-02-03
Project end date
2020-02-02
Project duration
48 months (the same as in the proposal)
Project status
Project settled

Project description

Download the project description in a pdf file

Note — project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.

Equipment purchased [PL]

  1. Karta laboratoryjna ADwin-light-16 z oprogramowaniem. Cost: 17 700 PLN
  2. Pyroelektryczna głowica pomiarowa ES245C do konsoli pomiaru mocy i energii typu PM200, Thorlabs. Cost: 8 200 PLN
  3. Stanowisko wiązki naddźwiękowej o pracy ciągłej. Cost: 5 340 PLN
  4. Zmodyfikowany moduł źródła wiązki naddźwiękowej. Cost: 6 256 PLN

Information in the final report

Publication in academic press/journals (16)

  1. The ambiguity in determination of interatomic potential of diatomic molecule

    Authors:
    T. Urbańczyk, J. Koperski, A. Pashov
    Academic press:
    Journal of Physics: Conference Series (year: 2017, volume: 810, pages: 012041:1-3), Publisher: Institute of Physics
    Status:
    Published
    DOI:
    10.1088/1742-6596/810/1/012041 – link to the publication

  2. Isotopologue-selective excitation studied via optical-optical double resonance using the E3Σ1+(63S1)←A3Π0+(53P1)←X1Σ0+(51S0) transitions in CdAr and CdKr van der Waals complexes

    Authors:
    T. Urbańczyk, J. Dudek and J. Koperski
    Academic press:
    Journal of Quantitative Spectroscoscopy and Radiative Transfer (year: 2018, volume: 212, pages: 32-38), Publisher: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.jqsrt.2018.03.013 – link to the publication

  3. The E3Σ1+(63S1)←A3Π0+(53P1) transition in CdAr revisited: The spectrum and new analysis of the E3Σ1+ Rydberg state interatomic potential

    Authors:
    T. Urbańczyk, M. Krośnicki, A. Kędziorski and J. Koperski
    Academic press:
    Spectrochim. Acta A: Mol. Biomol. Spectrosc. (year: 2018, volume: 196, pages: 58-66), Publisher: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.saa.2018.01.075 – link to the publication

  4. Exploration of molecular ro-vibrational energy structure: on the perspective of Yb2 and Cd2 internal cooling, and 171Yb-version of Einstein-Podolsky-Rosen experiment

    Authors:
    T. Urbańczyk, M. Strojecki and J. Koperski
    Academic press:
    Molecular Physics (year: 2018, volume: 116, pages: 3475-3486), Publisher: Taylor and Francis
    Status:
    Published
    DOI:
    10.1080/00268976.2018.1439538 – link to the publication

  5. Spectroscopy of CdKr van der Waals complex using OODR process: New determination of the E3Σ+1(5s6s 3S1) Rydberg state potential

    Authors:
    T. Urbańczyk, J. Koperski
    Academic press:
    Chemical Physics (year: 2019, volume: 525, pages: 110406:1-7), Publisher: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.chemphys.2019.110406 – link to the publication

  6. Rydberg states of the CdAr van der Waals complex

    Authors:
    M. Krośnicki, A. Kędziorski, T. Urbańczyk, J. Koperski
    Academic press:
    Physical Review A (year: 2019, volume: 99, pages: 052510:1-22; suppl. material pp. 1-17), Publisher: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.99.052510 – link to the publication

  7. Interatomic potentials of van der Waals dimers Hg2 and Cd2: Probing discrepancies between theory and experiment

    Authors:
    T. Urbańczyk, M. Krośnicki, M. Strojecki, A. Pashov, A. Kędziorski, J. Koperski
    Academic press:
    Journal of Physics: Conference Series (year: 2017, volume: 810, pages: 012018:1-5), Publisher: Institute of Physics
    Status:
    Published
    DOI:
    10.1088/1742-6596/810/1/012018 – link to the publication

  8. Determination of interatomic potentials for diatomic molecules from low resolution spectra

    Authors:
    T. Urbańczyk, J. Koperski, A. Pashov
    Academic press:
    Journal of Molecular Spectroscopy (year: 2016, volume: 330, pages: 165-169), Publisher: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.jms.2016.10.010 – link to the publication

  9. Neural networks and determination of diatomic molecule interatomic potential of cadmium dimer

    Authors:
    T . Urbańczyk and J. Koperski
    Academic press:
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (year: 2018, volume: 189, pages: 502-509), Publisher: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.saa.2017.08.047 – link to the publication

  10. Interatomic potentials of metal dimers: probing agreement between experiment and advanced ab initio calculations for van der Waals dimer Cd2

    Authors:
    T. Urbańczyk, M. Strojecki, M. Krośnicki, A. Kędziorski, P. Żuchowski, J. Koperski
    Academic press:
    International Reviews in Physical Chemistry (year: 2017, volume: 36, pages: 541-620), Publisher: Taylor and Francis
    Status:
    Published
    DOI:
    10.1080/0144235X.2017.1337371 – link to the publication

  11. Deep neural network for fitting analytical potential energy curve of diatomic molecules from ro-vibrational spectra

    Authors:
    D. Horwat, M. Krośnicki, T. Urbańczyk, J. Koperski
    Academic press:
    Molecular Simulation (year: 2021, volume: 47, pages: on-line), Publisher: Taylor & Francis
    Status:
    Published
    DOI:
    10.1080/08927022.2021.1898606 – link to the publication

  12. Observation of gerade Rydberg state of Cd2 van der Waals complex cooled in free-jet expansion beam and excited using optical-optical double resonance method

    Authors:
    T. Urbańczyk, M. Krośnicki, J. Koperski
    Academic press:
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (year: 2021, volume: 253, pages: 119500), Publisher: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.saa.2021.119500 – link to the publication

  13. Bound→free and bound→bound multichannel emission spectra from selectively excited Rydberg states in the ZnAr and CdAr van der Waals complexes

    Authors:
    J. Dudek, A. Kędziorski, J.P. Zobel, M. Krośnicki, T. Urbańczyk, K. Puczka, J. Koperski
    Academic press:
    Journal of Molecular Structure (year: 2020, volume: 1222, pages: 128840), Publisher: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.molstruc.2020.128840 – link to the publication

  14. High-temperature continuous molecular beam source for aggressive elements: an example of zinc

    Authors:
    J. Dudek, K. Puczka, T. Urbańczyk, J. Koperski
    Academic press:
    Review of Scientific Instruments (year: 2019, volume: 90, pages: 115109:1-5), Publisher: American Institute of Physics Publishing
    Status:
    Published
    DOI:
    10.1063/1.5127809 – link to the publication

  15. Ro-vibrational cooling of diatomic molecules Cd2 and Yb2: rotational energy structure included

    Authors:
    T. Urbańczyk and J. Koperski
    Academic press:
    Molecular Physics (year: 2020, volume: 118, pages: 1-10; present status: on-line published 2019-12-01), Publisher: Taylor & Francis
    Status:
    Published
    DOI:
    10.1080/00268976.2019.1694712 – link to the publication

  16. Genetic Algorithm for quick finding of diatomic molecule potential parameters

    Authors:
    T. Urbańczyk, J. Koperski
    Academic press:
    Molecular Simulation (year: 2020, volume: 46, pages: 1073-1083), Publisher: Taylor & Francis
    Status:
    Published
    DOI:
    10.1080/08927022.2020.1803493 – link to the publication

Articles in post-conference publications (21)

  1. Understanding of van der Waals interactions – from theoretical study towards emission spectra originated from the E31(63S1) Rydberg state of CdAr complex

    Authors:
    J. Dudek, T. Urbańczyk and J. Koperski
    Conference:
    XIII Rzeszowska Konferencja Młodych Fizyków (year: 2018, pages: 7), Publisher: Uniwersytet Rzeszowski
    Date:
    conference 7-8 June
    Status:
    Published

  2. Software development for an alexandrite laser-seeded-diode laser: rotational spectroscopy of the A10u+(51P1)←X10g+(51S0) transition in Cd2

    Authors:
    K. Puczka, T. Urbańczyk and J. Koperski
    Conference:
    Horyzonty Nauki 2018: Forum prac dyplomowych (Horizonas of Science 2018: Forum of Diploma Theses) (year: 2018, pages: 20), Publisher: WChemii, WFAIS WBBB Uniwersytet Jagielloński w Krakowie
    Date:
    conference 22-23 May
    Status:
    Published

  3. Spectroscopy of CdRg complexes using OODR method: New analysis of the E3Σ+1_out(63S1) Rydberg state potential in CdKr

    Authors:
    T. Urbańczyk and J. Koperski
    Conference:
    50th EGAS Conference (year: 2018, pages: 104), Publisher: WFAIS Uniwersytet Jagielloński w Krakowie
    Date:
    conference 9-13 July
    Status:
    Published

  4. Simulation of emission from high Rydberg states in CdAr van der Waals complex

    Authors:
    J. Dudek, T. Urbańczyk, M. Krośnicki, A. Kędziorski, and J. Koperski
    Conference:
    4th MOLIM COST Training School: Bridging experiment and theory in precision spectroscopy (year: 2018, pages: 39), Publisher: Nicolaus Copernicus University in Toruń
    Date:
    conference 26-30 June
    Status:
    Published

  5. Optical-optical double resonance spectroscopy of CdAr van der Waals dimers produced in pulsed supersonic molecular beam source

    Authors:
    T. Urbańczyk and J. Koperski
    Conference:
    XIVth International Conference on Molecular Spectroscopy: from Molecules to Functional Materials, Białka Tatrzańska (year: 2017, pages: 113), Publisher: AGH University of Science and Technology
    Date:
    conference 3-7 September
    Status:
    Published

  6. Exploration of ro-vibrational energy structure in Cd2, Hg2 and Yb2: on the perspective of internal cooling and EPR experiment

    Authors:
    J. Koperski and T. Urbańczyk
    Conference:
    The 25th Colloquium on High-Resolution Molecular Spectroscopy, Helsinki (year: 2017, pages: 268), Publisher: University of Helsinki
    Date:
    conference 20-25 August
    Status:
    Published

  7. Diatomic molecules in supersonic expansion beam experiment – from separation of overlapped profiles to determination of intermolecular potential

    Authors:
    T. Urbańczyk, J. Koperski
    Conference:
    24th International Conference on High Resolution Molecular Spectroscopy, Prague (year: 2016, pages: 216), Publisher: University of Chemistry and Technology Press, Prague, Czech Republik
    Date:
    conference 30 August-3 September
    Status:
    Published

  8. Neutral Network in determination of interatomic potential of diatomic molecule

    Authors:
    T. Urbańczyk and J. Koperski
    Conference:
    The 25th Colloquium on High-Resolution Molecular Spectroscopy, Helsinki (year: 2017, pages: 213), Publisher: University of Helsinki
    Date:
    conference 20-25 August
    Status:
    Published

  9. Vibrational spectra of the E3+(63S1)←A30+(53P1) transition in CdRg van der Waals complexes produced using pulsed supersonic beam source

    Authors:
    T. Urbańczyk and J. Koperski
    Conference:
    The 25th Colloquium on High-Resolution Molecular Spectroscopy, Helsinki (year: 2017, pages: 239), Publisher: University of Helsinki
    Date:
    conference 20-25 August
    Status:
    Published

  10. Spectroscopic diagnostics of molecular beam containing highly aggressive elements: LIF excitation and emission spectra

    Authors:
    J. Dudek, K. Puczka, T. Urbańczyk, J. Koperski
    Conference:
    XVth International Conference on Molecular Spectroscopy (year: 2019, pages: 49), Publisher: Institute of Low Temperature and Structure Research of the Polish Academy of Sciences, Wrocław
    Date:
    conference 15-19 September
    Status:
    Published

  11. Supersonic molecular beam source-module for molecules consisting of highly aggressive elements

    Authors:
    T. Urbańczyk, J. Dudek, J. Koperski
    Conference:
    The 26th Colloquium on High Resolution Molecular Spectroscopy (year: 2019, pages: 338), Publisher: Universite Bourgogne Franche-Comte
    Date:
    conference 26-30 August
    Status:
    Published

  12. Panaceum na wysoko wzbudzone stany elektronowe - od atomu przez cząsteczkę dwuatomową do domieszki w ciele stałym

    Authors:
    M. Krośnicki
    Conference:
    XLV Zjazd Fizyków Polskich (year: 2019, pages: 429), Publisher: Oddział Krakowski Polskiego Towarzystwa Fizycznego
    Date:
    conference 13-18 września
    Status:
    Published

  13. Van der Waals molecules consisting of aggressive element Zn: towards high resolution

    Authors:
    J. Dudek, T. Urbańczyk, K. Puczka, J. Koperski
    Conference:
    The 26th Colloquium on High Resolution Molecular Spectroscopy (year: 2019, pages: 163), Publisher: Universite Bourgogne Franche-Comte
    Date:
    conference 26-30 August
    Status:
    Published

  14. LIF excitation and emission spectra of CdAr van der Waals complex: Novel possibilities

    Authors:
    J. Dudek, T. Urbańczyk and J. Koperski
    Conference:
    50th EGAS Conference (year: 2018, pages: 112), Publisher: WFAIS Uniwersytet Jagielloński w Krakowie
    Date:
    conference 9-13 July
    Status:
    Published

  15. Ro-vibrational cooling of diatomic molecules

    Authors:
    T. Urbańczyk and J. Koperski
    Conference:
    50th EGAS Conference (year: 2018, pages: 103), Publisher: WFAIS Uniwersytet Jagielloński w Krakowie
    Date:
    conference 9-13 July
    Status:
    Published

  16. Spectroscopy of molecular Rydberg states using OODR: LIF excitation and emission spectra of ZnAr based on experimental and ab-initio calculated potentials

    Authors:
    J. Dudek, T. Urbańczyk, M. Krośnicki, A. Kędziorski, J. Koperski
    Conference:
    13th European Conference on Atoms, Molecules and Photons, ECAMP (year: 2019, pages: 249), Publisher: European Physical Society
    Date:
    conference 8-12 April
    Status:
    Published

  17. Software development for an alexandrite laser-seeded-diode laser: rotational spectroscopy of the A10u+(51P1)←X10g+(51S0) transition in Cd2

    Authors:
    K. Puczka, T. Urbańczyk and J. Koperski
    Conference:
    50th EGAS Conference (year: 2018, pages: 157), Publisher: WFAIS Uniwersytet Jagielloński w Krakowie
    Date:
    conference 9-13 July
    Status:
    Published

  18. Ambiguity in determination of interatomic potential of diatomic molecule

    Authors:
    T. Urbańczyk, J. Koperski, A. Pashov
    Conference:
    12th ECAMP European Conference on Atoms, Molecules and Photons, Frankfurt (year: 2016, pages: 192), Publisher: Goethe Universitaet, Frankfurt am Main, Germany
    Date:
    conference 5-9 September
    Status:
    Published

  19. Interatomic potentials of 12-group van der Waals dimers: Probing discrepancies between theory and experiment

    Authors:
    T. Urbańczyk, M. Krośnicki, M. Strojecki, A. Pashov, A. Kędziorski, J. Koperski
    Conference:
    23rd International Conference on Spectral Line Shapes, Toruń (year: 2016, pages: 107), Publisher: Institute of Physics, UMK, Torun, Poland
    Date:
    conference 19-24 June
    Status:
    Published

  20. Transition dipole moment and the ambiguity of determination of interatomic potential in diatomic molecule

    Authors:
    T. Urbańczyk, J. Koperski, A. Pashov
    Conference:
    23rd International Conference on Spectral Line Shapes, Toruń (year: 2016, pages: 144), Publisher: Institute of Physics, UMK, Torun, Poland
    Date:
    conference 19-24 June
    Status:
    Published

  21. Cd2 and Hg2 Interatomic Potentials: a Test-Bed for Theory-to-Experiment Agreement

    Authors:
    T. Urbańczyk, M. Krośnicki, M. Strojecki, A. Pashov, A. Kędziorski, J. Koperski
    Conference:
    12th ECAMP European Conference on Atoms, Molecules and Photons, Frankfurt (year: 2016, pages: 198), Publisher: Goethe Universitaet, Frankfurt am Main, Germany
    Date:
    conference 5-9 September
    Status:
    Published

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Graphic design and implementation: Jakub Piotrowski