Počet záznamů: 1

Theoretical Study of Vibrationally Averaged Dipole Moments for the Ground and Excited C=O Stretching States of trans-Formic Acid

  1. 1.
    0342839 - UOCHB-X 2011 RIV US eng J - Článek v odborném periodiku
    Paulson, L. O. - Kaminský, Jakub - Anderson, D. T. - Bouř, Petr - Kubelka, J.
    Theoretical Study of Vibrationally Averaged Dipole Moments for the Ground and Excited C=O Stretching States of trans-Formic Acid.
    Journal of Chemical Theory and Computation. Roč. 6, č. 3 (2010), s. 817-827 ISSN 1549-9618
    Grant CEP: GA ČR GA202/07/0732; GA AV ČR IAA400550702
    Grant ostatní: CAREER(US) 0846140; AV ČR(CZ) M200550902
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: dipole moments * theoretical modelling * vibrational averaging
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 5.138, rok: 2010

    Dipole moments for the ν3 ground (v=0) and excited (v=1, 2, 3, and 4) anharmonic vibrational states in trans-FA were investigated using two different approaches: a single mode approximation, where the vibrational states are obtained from the solution of the one-dimensional Schrodinger equation for the harmonic normal coordinate, and a limited vibrational configuration interaction (VCI) approximation.
    Trvalý link: http://hdl.handle.net/11104/0185461