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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

Online
ISSN
2196-7156
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Volume 217, Issue 12

Issues

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

Abstract

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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Nadia Elghobashi and Leticia González
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[3]
Nadia Elghobashi, Leticia González, and Jörn Manz
The Journal of Chemical Physics, 2004, Volume 120, Number 17, Page 8002
[4]
Leticia González
Journal of Molecular Structure: THEOCHEM, 2004, Volume 709, Number 1-3, Page 207
[5]
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Chemical Physics Letters, 2008, Volume 459, Number 1-6, Page 39
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Nadia Elghobashi-Meinhardt, Leticia González, Ingo Barth, and Tamar Seideman
The Journal of Chemical Physics, 2009, Volume 130, Number 2, Page 024310
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