Projects funded by the NCN
Asymptotics of the exchange energy of the hydrogen molecule and alkali metal dimers
2014/13/N/ST4/03833
Keywords:
molecular interactions symmetry-adapted perturbation theory potential energy curves exchange energy hydrogen molecule alkali metal dimers
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 Warszawski, Wydział Chemii
woj. mazowieckie
Principal investigator (from the host institution):
Number of co-investigators in the project: 2
Call: PRELUDIUM 7 - announced on 2014-03-17
Amount awarded: 68 160 PLN
Project start date (Y-m-d): 2015-03-03
Project end date (Y-m-d): 2016-09-02
Project duration:: 18 months (the same as in the proposal)
Project status: Project settled
Equipment purchased [PL]
- Klaster obliczeniowy (18 500 PLN)
Information in the final report
- Publication in academic press/journals (3)
- Convergence properties of the multipole expansion of the exchange contribution to the interaction energyAuthors:Piotr Gniewek, Bogumił JeziorskiAcademic press:Molecular Physics (rok: 2016, tom: 114, strony: 1176-1188), Wydawca: Taylor & FrancisStatus:PublishedDOI:10.1080/00268976.2016.1158877 - link to the publication
- Exchange splitting of the interaction energy and the multipole expansion of the wave functionAuthors:Piotr Gniewek, Bogumił JeziorskiAcademic press:The Journal of Chemical Physics (rok: 2015, tom: 143, strony: 154106-1 - 154106-10), Wydawca: AIP Publishing (American Institute of Physics)Status:PublishedDOI:10.1063/1.4931809 - link to the publication
- Determination of the exchange interaction energy from the polarization expansion of the wave functionAuthors:Piotr Gniewek, Bogumił JeziorskiAcademic press:Physical Review A (rok: 2016, tom: 94, strony: 042708-1 - 042708-6), Wydawca: American Physical SocietyStatus:PublishedDOI:10.1103/PhysRevA.94.042708 - link to the publication