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 models of the coupled cluster theory with inclusion of the relativistic effects for the study of the potential energy curves

2013/11/B/ST4/02191

Keywords:

coupled cluster method potential energy curves relativistic effects

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 Śląski w Katowicach, Wydział Matematyki, Fizyki i Chemii

woj. śląskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Monika Musiał 

Number of co-investigators in the project: 4

Call: OPUS 6 - announced on 2013-09-16

Amount awarded: 405 530 PLN

Project start date (Y-m-d): 2014-07-24

Project end date (Y-m-d): 2017-07-23

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

Project status: Project settled

Equipment purchased [PL]

  1. HP 16GB RAM.
  2. Monitor 23'' DELL.
  3. Komputer DELL OptiPLex 9020MT.
  4. Stacja robocza DELL Precision T5810.
  5. HP 600GB (DYSK).
  6. dwa serwery obliczeniowe z dużymi dyskami i pamięcią (2 szt.) (70 000 PLN)
  7. Serwer z dużymi dyskami.

Information in the final report

  • Publication in academic press/journals (5)
  • Book publications / chapters in book publications (3)
  1. Fock space coupled cluster study of the 1^1\Pi_g state of the Li_2 molecule
    Authors:
    Monika Musiał, Łukasz Lupa, Stanisław A. Kucharski
    Academic press:
    Molecular Physics (rok: 2017, tom: 115, strony: 580-586), Wydawca: Taylor and Francis
    Status:
    Published
    DOI:
    10.1080/00268976.2016.1233358 - link to the publication
  2. Potential energy curves for the Low-Lying Electronic States of K_2^+ from ab initio Calculations with All Electrons Correlated
    Authors:
    Patrycja Skupin, Monika Musiał, Stanisław A. Kucharski
    Academic press:
    Journal of Physical Chemistry A (rok: 2017, tom: 121, strony: 1480-1486), Wydawca: ACS Publications
    Status:
    Published
    DOI:
    10.1021/acs.jpca.6b09920 - link to the publication
  3. Potential energy curves of Li2+ from all-electron EA-EOM-CCSD calculations
    Authors:
    Monika Musiał, Magdalena Medrek, Stanisław A. Kucharski
    Academic press:
    Molecular Physics (rok: 2015, tom: 113, strony: 2943-2951), Wydawca: Taylor and Francis
    Status:
    Published
    DOI:
    10.1080/00268976.2015.1059514 - link to the publication
  4. Equation-of-motion coupled cluster method for the description of the high spin excited states
    Authors:
    Monika Musiał, Łukasz Lupa, Stanisław A. Kucharski
    Academic press:
    The Journal of Chemical Physics (rok: 2016, tom: 144, strony: 154105-1--9), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.4946031 - link to the publication
  5. Potential energy curves of the Na_2^+ molecular ion from all electron ab initio relativistic calculations
    Authors:
    Anna Bewicz, Monika Musiał, Stanisław A. Kucharski
    Academic press:
    Molecular Physics (rok: 2017, tom: 115, strony: 2649-2657), Wydawca: Taylor and Francis
    Status:
    Published
    DOI:
    10.1080/00268976.2017.1292010 - link to the publication
  1. Potential Energy Curves for the LiK+ and NaK+ Molecular Ions With the Coupled Cluster Method
    Authors:
    Monika Musiał, Anna Bewicz, Patrycja Skupin, Stanisław A. Kucharski
    Book:
    Advances in Quantum Chemistry (rok: 2018, tom: 76, strony: 333-349), Wydawca: Elsevier Inc.
    Status:
    Published
  2. Potential Energy Curves of NaK Molecule from All-Electron Multitreference-Coupled Cluster Calculations
    Authors:
    Monika Musiał, Patrycja Skupin, Anna Motyl
    Book:
    Advances in Quantum Chemistry (rok: 2016, tom: 73, strony: 249-262), Wydawca: Elsevier Inc.
    Status:
    Published
    DOI:
    link to the publication
  3. Potential Energy Curves for the Low-Lying Electronic States of KLi with Fock Space Coupled Cluster Method
    Authors:
    Monika Musiał, Anna Motyl, Patrycja Skupin, Stanisław A. Kucharski
    Book:
    Advances in Quantum Chemistry (rok: 2016, tom: 72, strony: 201-216), Wydawca: Elsevier Inc.
    Status:
    Published
    DOI:
    link to the publication

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