Počet záznamů: 1  

Towards efficient ab initio calculations of electron scattering by polyatomic molecules: III. Modelling correlation-polarization interactions

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    0437212 - ÚFCH JH 2015 RIV GB eng J - Článek v odborném periodiku
    Čurík, Roman - Šulc, M.
    Towards efficient ab initio calculations of electron scattering by polyatomic molecules: III. Modelling correlation-polarization interactions.
    Journal of Physics B-Atomic Molecular and Optical Physics. Roč. 43, č. 17 (2010), s. 175205. ISSN 0953-4075. E-ISSN 1361-6455
    Grant CEP: GA MŠMT(CZ) OC10046; GA MŠMT OC09079; GA AV ČR KJB400400803; GA ČR GA202/08/0631
    Výzkumný záměr: CEZ:AV0Z40400503
    Klíčová slova: Ab initio calculations * Commonly used * DFT potential
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 1.902, rok: 2010

    We explore an implementation of correlation-polarization interactions for electron scattering by polyatomic molecules. The short-range correlation is approximated by local and nonlocal density functional theory (DFT) models commonly used in quantum chemistry and solid-state physics. The long-range polarization is represented by general full tensor components. Furthermore, we propose a robust and stable technique to calculate momentum-space matrix elements of such a composite potential. The quality of several selected DFT potentials is tested by elastic scattering calculations for a class of small hydrocarbon molecules represented by propane and cyclopropane.
    Trvalý link: http://hdl.handle.net/11104/0240766

     
     
Počet záznamů: 1  

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