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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

Descriptors

  • 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 im. Adama Mickiewicza w Poznaniu, Wydział Chemii

Voivodeship: 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
2015-01-27
Project end date
2018-01-26
Project duration
36 months (the same as in the proposal)
Project status
Project settled

Equipment purchased [PL]

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

Information in the final report

Publication in academic press/journals (6)

  1. Accurate adiabatic correction in the hydrogen molecule

    Authors:
    Krzysztof Pachucki and Jacek Komasa
    Academic press:
    THE JOURNAL OF CHEMICAL PHYSICS (year: 2015, volume: 141, pages: 224103), Publisher: AIP Publishing LLC
    Status:
    Published
    DOI:
    10.1063/1.4902981 – link to the publication

  2. Relativistic corrections for the ground electronic state of molecular hydrogen

    Authors:
    Mariusz Puchalski, Jacek Komasa, and Krzysztof Pachucki
    Academic press:
    PHYSICAL REVIEW A (year: 2017, volume: 95, pages: 52506), Publisher: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.95.052506 – link to the publication

  3. 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 (year: 2018, volume: 213, pages: 41-51), Publisher: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.jqsrt.2018.04.011 – link to the publication

  4. Complete α6m Corrections to the Ground State of H2

    Authors:
    Mariusz Puchalski, Jacek Komasa, Paweł Czachorowski, and Krzysztof Pachucki
    Academic press:
    PHYSICAL REVIEW LETTERS (year: 2016, volume: 117, pages: 263002), Publisher: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevLett.117.263002 – 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 (year: 2015, volume: 143, pages: 34111), Publisher: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.4927079 – link to the publication

  6. Schrödinger equation solved for the hydrogen molecule with unprecedented accuracy

    Authors:
    Krzysztof Pachucki and Jacek Komasa
    Academic press:
    The Journal of Chemical Physics (year: 2016, volume: 144, pages: 164306), Publisher: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.4948309 – link to the publication

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