Projects funded by the NCN
Nonadiabatic relativistic correction in two-electron molecules
2021/41/B/ST4/00089
Keywords:
quantum-chemistry high-precision benchmarks hydrogen molecule explicitly correlated wave functions nonadiabatic calculations relativistic correction
Descriptors:
- ST4_004:
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
Principal investigator (from the host institution):
Number of co-investigators in the project: 3
Call: OPUS 21 - announced on 2021-03-15
Amount awarded: 460 989 PLN
Project start date (Y-m-d): 2022-01-12
Project end date (Y-m-d): 2025-10-11
Project duration:: 45 months (the same as in the proposal)
Project status: Project completed
Project description
Download the project description in a pdf file
Note - project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.
Information in the final report
- Publication in academic press/journals (2)
- Book publications / chapters in book publications (1)
- Integrals for relativistic nonadiabatic energies of H2 in an exponential basisAuthors:Krzysztof Pachucki, Jacek KomasaAcademic press:PHYSICAL REVIEW A (rok: 2024, tom: 109, strony: 32822), Wydawca: the American Physical SocietyStatus:PublishedDOI:10.1103/PhysRevA.109.032822 - link to the publication
- Relativistic Correction from the Four-Body Nonadiabatic Exponential Wave FunctionAuthors:Krzysztof Pachucki, Jacek KomasaAcademic press:Journal of Chemical Theory and Computation (rok: 2024, tom: 20, strony: 8644−8651), Wydawca: American Chemical SocietyStatus:PublishedDOI:10.1021/acs.jctc.4c00861 - link to the publication
- From the Kołos-Wolniewicz calculations to the quantum-electrodynamic treatment of the hydrogen molecule: competition between theory and experimentAuthors:Mariusz Puchalski, Robert Moszyński, Jacek KomasaBook:Advances in Quantum Chemistry (rok: 2023, tom: 87, strony: 13150), Wydawca: Academic PressStatus:Published