https://doi.org/10.1007/s100530170218
Ultrafast multidimensional dynamics of strong hydrogen bonds
A Cartesian reaction surface approach
Institut für Chemie, Physikalische und Theoretische Chemie, Freie Universität Berlin, Takustr. 3, 14195 Berlin, Germany
Corresponding author: a ok@chemie.fu-berlin.de
Received:
24
August
2000
Revised:
11
October
2000
Published online: 15 May 2001
The laser driven dynamics of the OH(D) stretching vibration in phthalic acid monomethylester is investigated. The combination of a 55-dimensional all-Cartesian reaction surface Hamiltonian and the time-dependent self-consistent field approach is shown to provide a microscopic picture of intramolecular vibrational energy redistribution taking place upon interaction with an external laser field. Choosing suitable zeroth-order vibrational states and combinations thereof a quasi-periodic in-phase and out-of-phase oscillatory behavior is observed manifesting energy flow on different time scales. The fingerprints of this behavior in transient absorption spectroscopy are also discussed.
PACS: 33.15.Fm – Bond strengths, dissociation energies / 31.15.Ar – Ab initio calculations / 31.15.Qg – Molecular dynamics and other numerical methods
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2001
