Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

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New level of accuracy in nonadiabatic calculations for the hydrogen molecule using Kolos-Wolniewicz wave functions

2014/13/B/ST4/04598

Keywords:

quantum chemistry ab initio explicitly correlated wave functions hydrogen molecule

Descriptors:

  • ST4_15: Colloid chemistry

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. wielkopolskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Jacek Komasa 

Number of co-investigators in the project: 4

Call: OPUS 7 - announced on 2014-03-17

Amount awarded: 498 236 PLN

Project start date (Y-m-d): 2015-01-27

Project end date (Y-m-d): 2018-01-26

Project duration:: 36 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. Licencja programu Mathematica (5 584 PLN)
  2. Serwer obliczeniowy z dwoma procesorami Intel Xeon E5-2630v2 2,6G i 128GB pamięci opracyjnej (2 szt.) (44 000 PLN)

Information in the final report

  • Publication in academic press/journals (6)
  1. Relativistic corrections for the ground electronic state of molecular hydrogen
    Authors:
    Mariusz Puchalski, Jacek Komasa, and Krzysztof Pachucki
    Academic press:
    PHYSICAL REVIEW A (rok: 2017, tom: 95, strony: 52506), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.95.052506 - link to the publication
  2. Schrödinger equation solved for the hydrogen molecule with unprecedented accuracy
    Authors:
    Krzysztof Pachucki and Jacek Komasa
    Academic press:
    The Journal of Chemical Physics (rok: 2016, tom: 144, strony: 164306), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.4948309 - link to the publication
  3. Complete α6m Corrections to the Ground State of H2
    Authors:
    Mariusz Puchalski, Jacek Komasa, Paweł Czachorowski, and Krzysztof Pachucki
    Academic press:
    PHYSICAL REVIEW LETTERS (rok: 2016, tom: 117, strony: 263002), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevLett.117.263002 - link to the publication
  4. Accurate deuterium spectroscopy for fundamental studies
    Authors:
    P. Wcisło, F. Thibault, M. Zaborowski, S. Wójtewicz, A. Cygan, G. Kowzan, P. Masłowski, J. Komasa, M. Puchalski, K. Pachucki, R. Ciuryło, and D. Lisak
    Academic press:
    Journal of Quantitative Spectroscopy and Radiative Transfer (rok: 2018, tom: 213, strony: 41-51), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.jqsrt.2018.04.011 - link to the publication
  5. Leading order nonadiabatic corrections to rovibrational levels of H2, D2, and T2
    Authors:
    Krzysztof Pachucki and Jacek Komasa
    Academic press:
    The Journal of Chemical Physics (rok: 2015, tom: 143, strony: 34111), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.4927079 - link to the publication
  6. Accurate adiabatic correction in the hydrogen molecule
    Authors:
    Krzysztof Pachucki and Jacek Komasa
    Academic press:
    THE JOURNAL OF CHEMICAL PHYSICS (rok: 2015, tom: 141, strony: 224103), Wydawca: AIP Publishing LLC
    Status:
    Published
    DOI:
    10.1063/1.4902981 - link to the publication

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