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Information of the project and the call

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High-resolution theoretical molecular specttroscopy for the ground and excited states of molecules by explicitly correlated coupled cluster methods

2017/25/B/ST4/02698

Keywords:

high-resolultion molecular spectroscopy coupled cluster method explicitly correlated basis functions excited states potential energy curves matrix elements of operators between the excited states

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

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Robert Moszyński 

Number of co-investigators in the project: 4

Call: OPUS 13 - announced on 2017-03-15

Amount awarded: 1 163 600 PLN

Project start date (Y-m-d): 2018-01-30

Project end date (Y-m-d): 2023-01-29

Project duration:: 36 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 (10)
  1. Molecular properties from the explicitly connected expressions of the response functions within the coupled-cluster theory
    Authors:
    Aleksandra M Tucholska, Robert Moszyński
    Academic press:
    Advances in Quantum Chemistry (rok: 2021, tom: 83, strony: 31-63), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/bs.aiq.2021.05.009 - link to the publication
  2. Spin-orbit coupling matrix elements from the explicity connected expressions of the response functions within the coupled-cluster theory
    Authors:
    A. M. Tucholska, M. Lesiuk and R. Moszynski
    Academic press:
    Molecular Physics (rok: 2022, tom: 120, strony: e2029965), Wydawca: Taylor& Francis Group
    Status:
    Published
    DOI:
    10.1080/00268976.2022.2029965 - link to the publication
  3. F-12 density matrices and cumulants from the explicitly connected coupled-cluster theory
    Authors:
    Alsandra M. Tucholska, Marcin Modrzejewski, and Robert Moszynski
    Academic press:
    Journal od Chemical Theory and Computation (rok: 2023, tom: brak, strony: brak), Wydawca: American Chemical Society
    Status:
    Submitted
    DOI:
    brak - link to the publication
  4. From the Kołos-Wolniewicz calculations to the quantum-electrodynamic treatment of the hydrogen molecule: Competition between theory and experiment
    Authors:
    Mariusz Puchalski, Robert Moszyński, Jacek Komasa
    Academic press:
    Advances in Quantum Chemistry (rok: 2023, tom: 87, strony: 13150), Wydawca: Elsevier Inc.
    Status:
    Published
    DOI:
    10.1016/bs.aiq.2023.04.001 - link to the publication
  5. Ab initio and analytical studies of the spin-orbit coupling in heteronuclear alkali-metal dimers AB (A, B = Li, Na, K, Rb) at long ranges
    Authors:
    E. A. Bormotova, S. V. Kozlov, E. A. Pazyuk, A. V. Stolyarov, W. Skomorowski, I. Majewska, and R. Moszynski
    Academic press:
    Physical Review A (rok: 2019, tom: 99, strony: 12507), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.99.012507 - link to the publication
  6. Theoretical study of the Coriolis effect in LiNa, LiK, and LiRb molecules
    Authors:
    E. A. Bormotova, S. V. Kozlov, E. A. Pazyuk, A. V. Stolyarov, I. Majewska, R. Moszynski
    Academic press:
    Phys. Chem. Chem. Phys. (rok: 2021, tom: 23, strony: 5187-5198), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/d0cp06487d - link to the publication
  7. Ab initio calculations of the high-order harmonic enhancement in small noble gas clusters
    Authors:
    Aleksander P. Woźniak, Robert Moszyński
    Academic press:
    Physical Rewiev A (rok: 2024, tom: 109, strony: 013523-1 - 013523-13), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.109.013523 - link to the publication
  8. Searching for New Fundamental Interactions via Isotopic Shifts in Molacular Lattice Clocs
    Authors:
    E.Tiberi, M. Borkowski, B. Irritani, R. Moszynski, and T. Zelevinsky
    Academic press:
    Physical Review Research (rok: 2024, tom: brak, strony: brak), Wydawca: American Physical Society
    Status:
    Accepted for publication
    DOI:
    brak - link to the publication
  9. Modeling of High Harmonic Generation in the C60 Fullerene Using Ab Initio, DFT-Based and Semiempirical Methods
    Authors:
    Aleksander Woźniak, Robert Moszyński
    Academic press:
    Journal of Physical Chemistry A (rok: 2024, tom: 128, strony: 2683-2702), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpca.3c07865 - link to the publication
  10. Gaussians for Electronic and Rovibrational Quantum Dynamics
    Authors:
    Aleksander P. Wożniak, Ludwik Adamowicz, Thomas Bondo Pedersen, and Simen Kvaal
    Academic press:
    Journal of Physical Chemistry A (rok: 2024, tom: 128, strony: 3659-3671), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpca.4c00364 - link to the publication

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