caa a22 4500 378862804 CHVBK 20180305123350.0 cr unu---uuuuu 161128e20031201xx s 000 0 eng 10.1524/zpch.217.12.1577.20472 doi (NATIONALLICENCE)gruyter-10.1524/zpch.217.12.1577.20472 Quantum Simulations for Isotope Effects of IR + UV Laser Pulses on Symmetry and Selective Hydrogen Bond Breaking [Elektronische Daten] [Nadia Elghobashi, Leticia González, Jörn Manz] Intense few-cycle femtosecond (fs) infrared (IR) laser pulses yield dynamical symmetry breaking of oriented strong symmetric hydrogen bonds A···H···A due to nearly coherent vibrational excitation. Consequently, the system evolves with alternate stretches or compressions of the competing bonds A···H and H···A. For a specific stretch of, say, the H···A bond, an ultrashort ultraviolet (UV) laser pulse may induce a nearly instantaneous electronic excitation and/or photo-detachment by means of a Franck-Condon(FC)-type transition to a dissociative potential energy surface of the excited state. The stretched bond, H····A, will then dissociate selectively, yielding preferably the products AH+A. A minor fraction of the other products A+HA may also be formed due to competing wavepacket dispersion. The corresponding isotope effects are investigated by means of the representative laser driven molecular wavepackets which are propagated on ab initio potential energy surfaces and with ab initio dipole coupling for the model systems, FHF− versus FDF−. The resulting quantum dynamics for both systems are nearly equivalent if the driving IR laser fields are scaled with decreasing carrier frequency and amplitudes and increasing durations for the corresponding increasing masses of the isotopomers. © 2003 Oldenbourg Wissenschaftsverlag GmbH Thermodynamics & statistical physics nationallicence Laboratory techniques, experiments nationallicence Physical chemistry nationallicence Elghobashi Nadia aut González Leticia aut Manz Jörn aut Zeitschrift für Physikalische Chemie/International journal of research in physical chemistry and chemical physics Oldenbourg Wissenschaftsverlag GmbH 217/12/2003(2003-12-01), 1577-1596 0044-3336 217:12/2003<1577 2003 217 zpch https://doi.org/10.1524/zpch.217.12.1577.20472 text/html Onlinezugriff via DOI 1 research article jats NATIONALLICENCE 856 40 https://doi.org/10.1524/zpch.217.12.1577.20472 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Elghobashi Nadia aut NATIONALLICENCE 700 1- González Leticia aut NATIONALLICENCE 700 1- Manz Jörn aut NATIONALLICENCE 773 0- Zeitschrift für Physikalische Chemie/International journal of research in physical chemistry and chemical physics Oldenbourg Wissenschaftsverlag GmbH 217/12/2003(2003-12-01), 1577-1596 0044-3336 217:12/2003<1577 2003 217 zpch CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-gruyter