Počet záznamů: 1  

Bound and quasi-bound states of the Li center dot center dot center dot FH van der Waals molecule: The effects of the potential energy surface and of the basis set superposition error

  1. 1.
    0181455 - UFCH-W 20020123 RIV NL eng J - Článek v odborném periodiku
    Burcl, R. - Piecuch, P. - Špirko, Vladimír - Bludský, Ota
    Bound and quasi-bound states of the Li center dot center dot center dot FH van der Waals molecule: The effects of the potential energy surface and of the basis set superposition error.
    Journal of Molecular Structure. Theochem. Roč. 591, - (2002), s. 151-174. ISSN 0166-1280
    Grant CEP: GA AV ČR IAA4040806
    Výzkumný záměr: CEZ:AV0Z4040901
    Klíčová slova: potential energy surfaces * van der Waals complexes * Ro-vibrational states
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 1.014, rok: 2002

    Four potential energy surfaces (PESs) for. the ground electronic state of the LiFH system were constructed by fitting the energies obtained in coupled-cluster (CCSD(T)) and multi-reference configuration interaction (MRCI) calculations. Two potentials were constructed by fitting the CCSD(T) energies corrected for the effects of the basis set superposition error (BSSE) and monomer deformation. The third potential was constructed by fitting the BSSE-uncorrected CCSD(T) data. The fourth potential was constructed by fitting the energies obtained with the MRDCI variant of the MRCI method. All four PESs were used to calculate bound and quasi-bound ro-vibrational states of the Li...FE complex. The calculations of the bound-state energies, energy positions and widths of the quasi-bound states, and densities of the scattering states provided useful insights into the effects of BSSE, ab initio method, and fitting procedure on spectroscopic and dynamical characteristics of the Li...FE complex.
    Trvalý link: http://hdl.handle.net/11104/0078020

     
     

Počet záznamů: 1  

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