Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

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New standards of precise calculations for rotational-vibrational transitions in molecular hydrogen and light molecular ions

2019/34/E/ST4/00451

Keywords:

explicitly correlated functions high-precision calculations rovibrational transitions molecular hydrogen molecular ions nonadiabatic relativistic and QED effects

Descriptors:

  • ST4_4: Theoretical and computational chemistry
  • ST2_7: Atomic and molecular physics
  • ST4_2: Spectroscopic and spectrometric techniques

Panel:

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

Host institution :

Uniwersytet im. Adama Mickiewicza w Poznaniu, Wydział Chemii

woj.

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Mariusz Puchalski 

Number of co-investigators in the project: 7

Call: SONATA BIS 9 - announced on 2019-06-17

Amount awarded: 2 103 820 PLN

Project start date (Y-m-d): 2020-08-26

Project end date (Y-m-d): 2026-08-25

Project duration:: 72 months (the same as in the proposal)

Project status: Pending project

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.

Information in the final report

  • Publication in academic press/journals (13)
  1. Nuclear magnetic shielding in HD and HT
    Authors:
    Mariusz Puchalski, Jacek Komasa, Anna Spyszkiewicz, K. Pachucki
    Academic press:
    Physical Review A (rok: 2022, tom: 105, strony: 42802), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.105.042802 - link to the publication
  2. Structure, energetics, and spectroscopy of the chromophores of HHe+ n , H2He+ n , and He+ n clusters and their deuterated isotopologues
    Authors:
    Dariusz Kędziera, Guntram Rauhut, Attila G. Császár
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2022, tom: 24, strony: 12176), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/d1cp05535f - link to the publication
  3. Review - From the Kołos–Wolniewicz calculations to the quantum-electrodynamic treatment of the hydrogen molecule: Competition between theory and experiment
    Authors:
    Mariusz Puchalski, Robert Moszyński, Jacek Komasa
    Academic press:
    Advances in Quantum Chemistry (rok: 2023, tom: 87, strony: 13150), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/bs.aiq.2023.04.001 - link to the publication
  4. Leading-order QED effects in the ground electronic state of molecular hydrogen
    Authors:
    Michał Siłkowski, Krzysztof Pachucki, Jacek Komasa, Mariusz Puchalski
    Academic press:
    Physical Review A (rok: 2023, tom: 107, strony: 32807), Wydawca: American Physical Sociely
    Status:
    Published
    DOI:
    10.1103/PhysRevA.107.032807 - link to the publication
  5. Nuclear magnetic shielding in HD and HT
    Authors:
    Mariusz Puchalski, Jacek Komasa, Anna Spyszkiewicz, K. Pachucki
    Academic press:
    Physical Review A (rok: 2022, ), Wydawca: American Physical Society
    Status:
    Accepted for publication
  6. Structure, energetics, and spectroscopy of the chromophores of HHe+ n , H2He+ n , and He+ n clusters and their deuterated isotopologues
    Authors:
    Dariusz Kędziera, Guntram Rauhut, Attila G. Császár
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2022, ), Wydawca: Royal Society of Chemistry
    Status:
    Accepted for publication
  7. Leading-order QED effects in the ground electronic state of molecular hydrogen
    Authors:
    Michał Siłkowski, Krzysztof Pachucki, Jacek Komasa, Mariusz Puchalski
    Academic press:
    Physical Review A (rok: 2023, tom: 107, strony: 32807), Wydawca: American Physical Sociely
    Status:
    Published
    DOI:
    10.1103/PhysRevA.107.032807 - link to the publication
  8. Leading-order QED effects in the ground electronic state of molecular hydrogen
    Authors:
    Michał Siłkowski, Krzysztof Pachucki, Jacek Komasa, Mariusz Puchalski
    Academic press:
    Physical Review A (rok: 2023, tom: 107, strony: 32807), Wydawca: American Physical Sociely
    Status:
    Published
    DOI:
    10.1103/PhysRevA.107.032807 - link to the publication
  9. Nuclear magnetic shielding in HD and HT
    Authors:
    Mariusz Puchalski, Jacek Komasa, Anna Spyszkiewicz, K. Pachucki
    Academic press:
    Physical Review A (rok: 2022, tom: 105, strony: 42802), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.105.042802 - link to the publication
  10. Review - From the Kołos–Wolniewicz calculations to the quantum-electrodynamic treatment of the hydrogen molecule: Competition between theory and experiment
    Authors:
    Mariusz Puchalski, Robert Moszyński, Jacek Komasa
    Academic press:
    Advances in Quantum Chemistry (rok: 2023, tom: 87, strony: 13150), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/bs.aiq.2023.04.001 - link to the publication
  11. Structure, energetics, and spectroscopy of the chromophores of HHe+ n , H2He+ n , and He+ n clusters and their deuterated isotopologues
    Authors:
    Dariusz Kędziera, Guntram Rauhut, Attila G. Császár
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2022, tom: 24, strony: 12176), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/d1cp05535f - link to the publication
  12. Structure, energetics, and spectroscopy of the chromophores of HHe+ n , H2He+ n , and He+ n clusters and their deuterated isotopologues
    Authors:
    Dariusz Kędziera, Guntram Rauhut, Attila G. Császár
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2022, tom: 24, strony: 12176), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/d1cp05535f - link to the publication
  13. Nuclear magnetic shielding in HD and HT
    Authors:
    Mariusz Puchalski, Jacek Komasa, Anna Spyszkiewicz, K. Pachucki
    Academic press:
    Physical Review A (rok: 2022, tom: 105, strony: 42802), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.105.042802 - link to the publication

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