Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

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Relativistic and QED corrections in very accurate calculations of rovibrational states of small hydrogen-containing molecules.

2013/10/E/ST4/00033

Keywords:

relativistic corrections diatomic and triatomic molecules hydrogen-containing molecules Explicitly Correlated Gaussian (ECG) Functions

Descriptors:

  • ST4_15: Colloid chemistry
  • ST2_7: Atomic and molecular physics

Panel:

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

Host institution :

Uniwersytet Mikołaja Kopernika, Wydział Fizyki, Astronomii i Informatyki Stosowanej

woj. kujawsko-pomorskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Monika Stanke 

Number of co-investigators in the project: 3

Call: SONATA BIS 3 - announced on 2013-06-14

Amount awarded: 875 600 PLN

Project start date (Y-m-d): 2014-06-13

Project end date (Y-m-d): 2020-06-12

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

Project status: Project settled

Equipment purchased [PL]

  1. 0dnowienie licencji kompilatorów (4 000 PLN)
  2. Laptopy (2 szt.) (14 000 PLN)
  3. Laptop (7 000 PLN)
  4. Komputer, stacja robocza- tower (50 000 PLN)
  5. oprogramowanie (15 000 PLN)

Information in the final report

  • Publication in academic press/journals (18)
  • Book publications / chapters in book publications (1)
  1. Benchmark calculations of the 2D Rydberg spectrum of lithium
    Authors:
    M. Stanke , E. Palikot, K. L. Sharkey, L. Adamowicz
    Academic press:
    Molecular Physics (rok: 2021, tom: 119, strony: 1925765-1-10), Wydawca: Taylor
    Status:
    Published
    DOI:
    10.1080/00268976.2021.1925765 - link to the publication
  2. A quantum-mechanical non-Born-Oppenheimer model of a molecule in a strong magnetic field
    Authors:
    L. Adamowicz, M. Stanke, E. Tellgrend, T. Helgakerd
    Academic press:
    Chemical Physics Letters (rok: 2020, tom: 761, strony: 138041-1-7), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cplett.2020.138041 - link to the publication
  3. Algorithms for calculating the leading quantum electrodynamics P(1/r3) correction with all-electron molecular explicitly correlated Gaussians
    Authors:
    M. Stanke, J. Jurkowski, L. Adamowicz
    Academic press:
    Journal of Physics B: Atomic, Molecular and Optical Physics (rok: 2016, tom: 50, strony: 65101), Wydawca: IOPscience
    Status:
    Published
    DOI:
    10.1088/1361-6455/aa56ad - link to the publication
  4. Atomic fine-structure calculations performed with a finite-nuclear-mass approach and with all-electron explicitly correlated Gaussian functions.
    Authors:
    Andrzej Kędziorski, Monika Stanke, Ludwik Adamowicz
    Academic press:
    Chemical Physics Letters (rok: 2020, tom: 751, strony: 137476-1-11), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cplett.2020.137476 - link to the publication
  5. Benchmark calculations of ro-vibrational spectrum of HeH − and its isotopologues.
    Authors:
    E.Palikot, M.Stanke, L.Adamowicz
    Academic press:
    Journal of Physics B: Atomic, Molecular and Optical Physics (rok: 2020, tom: 53, strony: 225101-1-14), Wydawca: IOPscience
    Status:
    Published
    DOI:
    10.1088/1361-6455/abb126 - link to the publication
  6. Explicitly-correlated non-Born-Oppenheimer calculations of the HD molecule in a strong magnetic field
    Authors:
    L. Adamowicz, Monika Stanke, E. Tellgren, T. Helgaker
    Academic press:
    Chemical Physics Letters (rok: 2017, tom: 682, strony: 87-90), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cplett.2017.06.016 - link to the publication
  7. The 2^S Rydberg series of the lithium atom. Calculations with all-electron explicitly correlated Gaussian functions.
    Authors:
    Amir Bralin, Sergiy Bubin, Monika Stanke, Ludwik Adamowicz
    Academic press:
    Chemical Physics Letters (rok: 2019, tom: 730, strony: 497-505), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cplett.2019.06.051 - link to the publication
  8. Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly-correlated Gaussians with shifted centers.
    Authors:
    Stanke Monika, Palikot Ewa, Adamowicz Ludwik
    Academic press:
    The Journal of Chemical Physics (rok: 2016, tom: 144, strony: 174101), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.4947553 - link to the publication
  9. An algorithm for calculating the Bethe logarithm for small molecules with all-electron explicitly correlated Gaussian functions
    Authors:
    Ewa Palikot, Monika Stanke, Ludwik Adamowicz
    Academic press:
    Chemical Physics Letters (rok: 2020, tom: 757, strony: 137859-1-9), Wydawca: Elsevier
    Status:
    Published
    DOI:
    j.cplett.2020.137859 - link to the publication
  10. Leading relativistic corrections for atomic P states calculated with a finite-nuclear-mass approach and all-electron explicitly correlated Gaussian functions
    Authors:
    Monika Stanke, A. Bralin, S. Bubin, L. Adamowicz,
    Academic press:
    Physical Review A (rok: 2018, tom: 97, strony: 012513-1 -15), Wydawca: APS physics
    Status:
    Published
    DOI:
    10.1103/PhysRevA.97.012513 - link to the publication
  11. Benchmark Rovibrational Linelists and Einstein A-coef fi cients for the Primordial Molecules and Isotopologues
    Authors:
    Paulo H. R. Amaral, Leonardo G. Diniz, Keith A. Jones, M. Stanke, Alexander Alijah, Ludwik Adamowicz, José R. Mohallem
    Academic press:
    The Astrophysical Journal (rok: 2019, tom: 878, strony: 878:95-1-14), Wydawca: The American Astronomical Society
    Status:
    Published
    DOI:
    10.3847/1538-4357/ab1f65 - link to the publication
  12. Finite-nuclear-mass calculations of the leading relativistic corrections for atomic D states with all-electron explicitly correlated Gaussian functions
    Authors:
    Monika Stanke, Adamowicz Ludwik
    Academic press:
    PHYSICAL REVIEW A (rok: 2019, tom: 100, strony: 042503-1-10), Wydawca: APS physics
    Status:
    Published
    DOI:
    10.1103/PhysRevA.100.042503 - link to the publication
  13. Magnetic orbit-orbit interaction involving electrons and the nucleus orbiting around the center of mass in 1S and 1P Rydberg states of helium. Finite-nuclear-mass calculations with explicitly correlated Gaussian functions.
    Authors:
    Stanke Monika, Ludwik Adamowicz
    Academic press:
    Chemical Physics Letters (rok: 2018, tom: 712, strony: 66-70), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cplett.2018.09.060 - link to the publication
  14. Orbit-orbit relativistic correction calculated with all-electron molecular explicitly correlated Gaussians
    Authors:
    M. Stanke, E. Palikot, D. Kędziera, L. Adamowicz
    Academic press:
    The Journal of Chemical Physics (rok: 2016, tom: 145, strony: 224111), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.4971376 - link to the publication
  15. Relativistic corrections for non-Born-Oppenheimer molecular wave functions expanded in terms of complex explicitly correlated Gaussian functions.
    Authors:
    S. Bubin, Monika Stanke, L. Adamowicz
    Academic press:
    Physical Review A (rok: 2017, tom: 95, strony: 062509-1 - 062509-8), Wydawca: APS physics
    Status:
    Published
    DOI:
    10.1103/PhysRevA.95.062509 - link to the publication
  16. A computational quantum-mechanical model of a molcular magnetic trap
    Authors:
    Adamowicz L, Stanke M, Erik Tellgren, Trygve Helgaker
    Academic press:
    The Journal of Chemical Physics (rok: 2018, tom: 149, strony: 244112 -1 -12), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.5055767 - link to the publication
  17. Lowest ten 1^P Rydberg states of beryllium calculated with all-electron explicitly correlated Gaussian functions
    Authors:
    Monika Stanke, Sergiy Bubin, Ludwik Adamowicz
    Academic press:
    Journal of Physics B: Atomic, Molecular and Optical Physics (rok: 2019, tom: 52, strony: 155002-1-10), Wydawca: IOP Publishing
    Status:
    Published
    DOI:
    10.1088/1361-6455/ab2510 - link to the publication
  18. Non-adiabatic effects in the H3+ spectrum
    Authors:
    Paulo H. R. Amaral, Monika Stanke, Ludwik Adamowicz, Leonardo G. Diniz, José R. Mohallem, Alexander Alijah
    Academic press:
    Philosophical Transactions of the Royal Society A (rok: 2019, tom: 377, strony: 45320), Wydawca: The Royal Society
    Status:
    Published
    DOI:
    10.1098/rsta.2018.0411 - link to the publication
  1. chapter 41-1 Article Adiabatic, Born-Oppenheimer and Non-Adiabatic Approaches
    Authors:
    Stanke Monika
    Book:
    Handbook of Computational Chemistry (rok: 2016, tom: 1, strony: 18629), Wydawca: Springer
    Status:
    Published

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