Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

Delete all

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 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
  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 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
  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 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
  3. 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

O Narodowym Centrum Nauki

Finansowanie nauki

Współpraca zagraniczna

Centrum prasowe

Deklaracja dostępności
Przetwarzanie danych osobowych
Polityka cookies

Partnerzy