Počet záznamů: 1  

Analytical continuation in coupling constant method; application to the calculation of resonance energies and widths for organic molecules: Glycine, alanine and valine and dimer of formic acid

  1. 1.
    0392183 - UFCH-W 2014 RIV NL eng J - Článek v odborném periodiku
    Papp, P. - Matejčík, Š. - Mach, P. - Urban, J. - Paidarová, Ivana - Horáček, J.
    Analytical continuation in coupling constant method; application to the calculation of resonance energies and widths for organic molecules: Glycine, alanine and valine and dimer of formic acid.
    Chemical Physics. Roč. 418, JUN 2013 (2013), s. 8-13. ISSN 0301-0104
    Grant CEP: GA ČR GAP203/12/0665
    Institucionální podpora: RVO:61388955
    Klíčová slova: analytic continuation * resonances * vertical attachment energy
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.028, rok: 2013

    The method of analytic continuation in the coupling constant (ACCC) in combination with use of the statistical Padé approximation is applied to the determination of resonance energy and width of some amino acids and formic acid dimer. Standard quantum chemistry codes provide accurate data which can be used for analytic continuation in the coupling constant to obtain the resonance energy and width of organic molecules with a good accuracy. The obtained results are compared with the existing experimental ones.
    Trvalý link: http://hdl.handle.net/11104/0221126