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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

12 Issues per year

IMPACT FACTOR 2016: 1.012

CiteScore 2016: 0.99

SCImago Journal Rank (SJR) 2016: 0.463
Source Normalized Impact per Paper (SNIP) 2016: 0.470

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Volume 217, Issue 12


Quantum Simulations for Isotope Effects of IR + UV Laser Pulses on Symmetry and Selective Hydrogen Bond Breaking

Nadia Elghobashi / Leticia González / Jörn Manz
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zpch.217.12.1577.20472


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.

About the article

Published Online: 2009-09-25

Published in Print: 2003-12-01

Citation Information: Zeitschrift für Physikalische Chemie, Volume 217, Issue 12, Pages 1577–1596, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.217.12.1577.20472.

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© 2003 Oldenbourg Wissenschaftsverlag GmbH. Copyright Clearance Center

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