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 methods applicable to dissociation of the single bond based on coupled cluster theory

2011/01/B/ST4/06503

Keywords:

coupled cluster method connected triple excitations intermediate Hamiltonian potential energy curves excited ionized and electron attached 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 Śląski w Katowicach, Wydział Matematyki, Fizyki i Chemii

woj. śląskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Monika Musiał 

Number of co-investigators in the project: 4

Call: OPUS 1 - announced on 2011-03-15

Amount awarded: 245 400 PLN

Project start date (Y-m-d): 2011-12-01

Project end date (Y-m-d): 2013-11-30

Project duration:: 24 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. Serwer obliczeniowy (8 955 PLN)

Information in the final report

  • Publication in academic press/journals (6)
  • Book publications / chapters in book publications (1)
  1. Equation-of-motion coupled cluster method for high spin double electron attachment calculations
    Authors:
    Monika Musiał, Łukasz Lupa, Stanisław A. Kucharski
    Academic press:
    The Journal of Chemical Physics (rok: 2014, tom: 140, strony: 114107-1--7), Wydawca: AIP Publishing LLC
    Status:
    Published
    DOI:
    10.1063/1.4868555 - link to the publication
  2. Potential energy curves via double electron-attachment calculations: Dissociation of alkali metal dimers
    Authors:
    Monika Musiał, Katarzyna Kowalska-Szojda, Dmitry I. Lyakh, Rodney J. Bartlett
    Academic press:
    The Journal of Chemical Physics (rok: 2013, tom: 138, strony: 194103-1--8), Wydawca: AIP Publishing LLC
    Status:
    Published
    DOI:
    10.1063/1.4804164 - link to the publication
  3. The equation-of-motion coupled cluster method for triple electron attached states
    Authors:
    Monika Musiał, Marta Olszówka, Dmitry I. Lyakh, Rodney J. Bartlett
    Academic press:
    The Journal of Chemical Physics (rok: 2012, tom: 137, strony: 174102-1--9), Wydawca: AIP Publishing LLC
    Status:
    Published
    DOI:
    10.1063/1.4763354 - link to the publication
  4. Coupled-cluster calculations in the (0,2) and (2,0) sectors of Fock space for the lowest electronic states of the O2 molecule
    Authors:
    Marta Olszówka, Monika Musiał
    Academic press:
    Molecular Physics (rok: 2014, tom: 112, strony: 609-615), Wydawca: Taylor and Francis
    Status:
    Published
    DOI:
    10.1080/00268976.2013.847215 - link to the publication
  5. First principle calculations of the potential energy curves for electronic states of the lithium dimer
    Authors:
    Monika Musiał, Stanisław A. Kucharski
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2014, tom: 10, strony: 1200-1211), Wydawca: ACS Publications
    Status:
    Published
    DOI:
    10.1021/ct401076e - link to the publication
  6. Potential energy curves via double electron affinity calculations: example of NaLi molecule
    Authors:
    Patryk Miszczanin, Monika Musiał, Stanisław A. Kucharski
    Academic press:
    Molecular Physics (rok: 2014, tom: 112, strony: 726-732), Wydawca: Taylor and Francis
    Status:
    Published
    DOI:
    10.1080/00268976.2013.856488 - link to the publication
  1. Potential Energy Curves via Double Ionization Potential Calculations: Example of HF Molecule
    Authors:
    Monika Musiał, Justyna Cembrzyńska, Leszek Meissner
    Book:
    Advances in Quantum Chemistry (rok: 2014, tom: 68, strony: 153-172), Wydawca: Elsevier Inc
    Status:
    Published

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