Počet záznamů: 1

Transferability of anharmonic force fields in simulations of molecular vibrations

  1. 1.
    0346353 - UOCHB-X 2011 RIV US eng J - Článek v odborném periodiku
    Parchaňský, V. - Bouř, Petr
    Transferability of anharmonic force fields in simulations of molecular vibrations.
    Journal of Chemical Physics. Roč. 133, č. 4 (2010), 044117/1-044117/10 ISSN 0021-9606
    Grant CEP: GA AV ČR IAA400550702
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: ab initio * anharmonic force fiels * vibrations * transferability
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.920, rok: 2010

    Ab initio, anharmonic force fiels, vibrations, transferability Anotace E: Automatic transfer schemes including cubic, two and three atomic quartic force constants were developed and implemented.The results confirm that the transfer can significantly speed up computations of anharmonic vibrational energies.
    Trvalý link: http://hdl.handle.net/11104/0187405