Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

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Modelling of spectral line shapes for weakly interacting systems of atmospheric importance

2014/15/B/ST4/04551

Keywords:

molecular modelling intermolecular potentials spectral line shape ab initio calculations bound states

Descriptors:

  • ST4_15: Colloid chemistry
  • ST10_1: Chemistry and physics of the atmosphere, atmospheric pollution
  • ST4_3: Molecular architecture and structure

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 Hubert Cybulski 

Number of co-investigators in the project: 3

Call: OPUS 8 - announced on 2014-09-15

Amount awarded: 306 260 PLN

Project start date (Y-m-d): 2015-07-15

Project end date (Y-m-d): 2019-07-14

Project duration:: 48 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. Komputer przenośny z urządzeniami peryferyjnymi (7 000 PLN)

Information in the final report

  • Publication in academic press/journals (5)
  1. Ab initio study of the CO-N2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum
    Authors:
    Hubert Cybulski, Christian Henriksen, Richard Dawes, Xiao-Gang Wang, Neha Bora, Gustavo Avila, Tucker Carrington, Berta Fernández
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2018, tom: 20, strony: 12624-12636), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c8cp01373j - link to the publication
  2. Ab initio investigation of the CO-N2 quantum scattering: the collisional perturbation of the pure rotational R(0) line in CO
    Authors:
    Hubert Jóźwiak, Franck Thibault, Hubert Cybulski, Piotr Wcisło
    Academic press:
    The Journal of Chemical Physics (rok: 2021, tom: 154, strony: 54314), Wydawca: American Institute of Physics
    Status:
    Published
    DOI:
    10.1063/5.0040438 - link to the publication
  3. Subpercent agreement between ab initio and experimental collision-induced line shapes of carbon monoxide perturbed by argon
    Authors:
    Grzegorz Kowzan, Hubert Cybulski, Piotr Wcisło, Michał Słowiński, Alexandra Viel, Piotr Masłowski, Franck Thibault
    Academic press:
    Physical Review A (rok: 2020, tom: 102, strony: 12821), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.102.012821 - link to the publication
  4. Ab initio studies of the ground and first excited states of the Sr–H2 and Yb–H2 complexes
    Authors:
    Hubert Cybulski
    Academic press:
    The Journal of Chemical Physics (rok: 2019, tom: 150, strony: 64316), Wydawca: American Institute of Physics
    Status:
    Published
    DOI:
    10.1063/1.5052653 - link to the publication
  5. Evaluation of different parameterizations of temperature dependences of the line-shape parameters based on ab initio calculations: Case study for the HITRAN database
    Authors:
    N. Stolarczyk, F. Thibault, H. Cybulski, H. Jóźwiak, G. Kowzan, B. Vispoel, I. E. Gordon, L. S. Rothman, R. R. Gamache, P. Wcisło
    Academic press:
    Journal of Quantitative Spectroscopy and Radiative Transfer (rok: 2020, tom: 240, strony: 106676), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.jqsrt.2019.106676 - link to the publication

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