Počet záznamů: 1  

Potential Energy and Free Energy Surfaces of the Formic Acid Dimer: Correlared ab initio Calculations and Molecular Dynamics Simulations

  1. 1.
    0181368 - UFCH-W 20020026 RIV GB eng J - Článek v odborném periodiku
    Chocholoušová, Jana - Vacek, Jaroslav - Hobza, Pavel
    Potential Energy and Free Energy Surfaces of the Formic Acid Dimer: Correlared ab initio Calculations and Molecular Dynamics Simulations.
    Physical Chemistry Chemical Physics. Roč. 4, - (2002), s. 2119-2122. ISSN 1463-9076. E-ISSN 1463-9084
    Grant CEP: GA MŠMT LN00A032
    Výzkumný záměr: CEZ:AV0Z4040901
    Klíčová slova: formic acid dimer * ab initio calculations * molecular dynamics simulations
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 1.838, rok: 2002

    A theoretical study of the potential energy surface(PES) and free energy surface(FES) of the formic acid dimer was performed. A constants energy molecular dynamics/quenching technique was employed to scan the PES and the results were compared with ab initio calculations at the MP2 and the resolution of the identity (RI) approximation MP2 (RIMP2) levels of theory. Long runs of molecular dynamics/quenching calculation allowed us to evaluate the FES. The first local minimum on the PES becomes the most populated structure at higher temperature.
    Trvalý link: http://hdl.handle.net/11104/0077950

     
     

Počet záznamů: 1  

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