ChemPhysChem

Cover image for Vol. 14 Issue 7

Special Issue: Ultrafast & Theoretical Spectroscopy

May 10, 2013

Volume 14, Issue 7

Pages 1297–1501

  1. Cover Pictures

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Editors' Selection
    5. News
    6. Review
    7. Minireviews
    8. Articles
    1. You have free access to this content
      Cover Picture: Tomographic Reconstruction of Designer Free-Electron Wave Packets (ChemPhysChem 7/2013) (page 1297)

      Prof. Dr. Matthias Wollenhaupt, Christian Lux, Dr. Marc Krug and Prof. Dr. Thomas Baumert

      Article first published online: 29 APR 2013 | DOI: 10.1002/cphc.201390031

      Thumbnail image of graphical abstract

      Designer electron wave packets are created by multiphoton ionization of potassium atoms employing polarization-shaped femtosecond laser pulses, as reviewed on p. 1341 by M. Wollenhaupt et al. In order to reconstruct the three-dimensional photoelectron momentum distribution, we use a velocity-map imaging spectrometer to measure multiple projections at different angles by rotating the pulse with a l/2 plate. This procedure is illustrated for elliptically polarized light in the lower row. The images along the arrows (top left) show the evolution of measured projections towards a prescribed target (T) during an iterative optimization of the polarization-shaped pulse.

    2. You have free access to this content
      Inside Cover: Simulating Pump–Probe Photoelectron and Absorption Spectroscopy on the Attosecond Timescale with Time-Dependent Density Functional Theory (ChemPhysChem 7/2013) (page 1298)

      Dr. Umberto De Giovannini, Gustavo Brunetto, Dr. Alberto Castro, Jessica Walkenhorst and Prof. Dr. Angel Rubio

      Article first published online: 29 APR 2013 | DOI: 10.1002/cphc.201390032

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      The time evolution of the π–π* transition in an ethylene molecule is modelled with ab initio energy- and angle-resolved photoelectron spectroscopy calculations, presented on p. 1363 by U. De Giovannini, A. Castro, A. Rubio et al.

  2. Graphical Abstract

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Editors' Selection
    5. News
    6. Review
    7. Minireviews
    8. Articles
    1. Graphical Abstract: ChemPhysChem 7/2013 (pages 1299–1305)

      Article first published online: 29 APR 2013 | DOI: 10.1002/cphc.201390033

  3. Editors' Selection

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Editors' Selection
    5. News
    6. Review
    7. Minireviews
    8. Articles
    1. Editors' Selection: ChemPhysChem 7/2013 (page 1306)

      Article first published online: 29 APR 2013 | DOI: 10.1002/cphc.201390034

  4. News

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Editors' Selection
    5. News
    6. Review
    7. Minireviews
    8. Articles
  5. Review

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Editors' Selection
    5. News
    6. Review
    7. Minireviews
    8. Articles
    1. Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory (pages 1314–1340)

      Basile F. E. Curchod, Prof. Dr. Ursula Rothlisberger and Dr. Ivano Tavernelli

      Article first published online: 29 APR 2013 | DOI: 10.1002/cphc.201200941

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      It's in the trajectory: This review presents a thorough description of selected trajectory-based nonadiabatic molecular dynamics schemes, which are combined with time-dependent density functional theory for “on-the-fly” calculation of all required electronic structure properties.

  6. Minireviews

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Editors' Selection
    5. News
    6. Review
    7. Minireviews
    8. Articles
    1. Tomographic Reconstruction of Designer Free-Electron Wave Packets (pages 1341–1349)

      Prof. Dr. Matthias Wollenhaupt, Christian Lux, Dr. Marc Krug and Prof. Dr. Thomas Baumert

      Article first published online: 25 MAR 2013 | DOI: 10.1002/cphc.201200968

      Thumbnail image of graphical abstract

      The generation and tomographic reconstruction of designer electron wave packets using polarization-shaped femtosecond laser pulses is demonstrated (see picture). Three-dimensional photoelectron angular distributions are measured by combination of velocity map imaging and tomographic reconstruction. This method can be applied to highly sensitive analytical techniques in the gas phase, especially for the identification of chiral molecules.

    2. Theoretical Methods for Ultrafast Spectroscopy (pages 1350–1361)

      Prof. Dr. Roberto Marquardt

      Article first published online: 18 APR 2013 | DOI: 10.1002/cphc.201201096

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      Time-resolved spectroscopy in the femtosecond and attosecond time domain is a tool to unravel the dynamics of nuclear and electronic motion in molecular systems. Theoretical insight into the underlying physical processes is ideally gained by solving the time-dependent Schrödinger equation. In this work, methods currently used to solve this equation are reviewed in a compact presentation.

  7. Articles

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Editors' Selection
    5. News
    6. Review
    7. Minireviews
    8. Articles
    1. Simulating Pump–Probe Photoelectron and Absorption Spectroscopy on the Attosecond Timescale with Time-Dependent Density Functional Theory (pages 1363–1376)

      Dr. Umberto De Giovannini, Gustavo Brunetto, Dr. Alberto Castro, Jessica Walkenhorst and Prof. Dr. Angel Rubio

      Article first published online: 20 MAR 2013 | DOI: 10.1002/cphc.201201007

      Thumbnail image of graphical abstract

      Pulse by pulse: Molecular absorption and photoelectron spectra can be efficiently predicted with real-time time-dependent density functional theory. This simulation tool helps with the interpretation of fast-evolving attosecond time-resolved spectroscopic experiments, in which electronic motion must be followed at its natural timescale (see picture).

    2. Nonlinear Absorption Dynamics Using Field-Induced Surface Hopping: Zinc Porphyrin in Water (pages 1377–1386)

      Merle I. S. Röhr, Jens Petersen, Matthias Wohlgemuth, Prof. Dr. Vlasta Bonačić-Koutecký and Prof. Dr. Roland Mitrić

      Article first published online: 15 APR 2013 | DOI: 10.1002/cphc.201300053

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      Two photons can do better than one: Multiphoton excitation dynamics of zinc porphyrin in water driven by near-infrared femtosecond laser pulses (see picture) is simulated using the field-induced surface-hopping method. Efficient population transfer to excited states owing to nonlinear absorption is observed.

    3. Pulse-Train Photoelectron Spectroscopy of Electronic and Nuclear Dynamics in Molecules (pages 1387–1396)

      Dr. Yasuki Arasaki and Prof. Dr. Kazuo Takatsuka

      Article first published online: 29 APR 2013 | DOI: 10.1002/cphc.201201094

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      Fast train: A femtosecond pulse train causes step-like electronic population transfers together with photoionization (see picture). The history of the electronic and vibrational excitation is theoretically shown to be reflected in the time evolution of the photoelectron kinetic energy distribution, leading to a novel and direct way for the investigation of dynamics involving multiple excited states.

    4. Nuclear Flux Densities during a Model Pericyclic Reaction with Energies Well Above and Below the Potential Barrier (pages 1397–1404)

      Timm Bredtmann, Prof. Hirohiko Kono, Prof. Dr. Jörn Manz, Kosuke Nakamura and Christian Stemmle

      Article first published online: 19 FEB 2013 | DOI: 10.1002/cphc.201200943

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      A challenge for spectroscopists: Chemical reactions may proceed with energy E above or below the barrier B. Not only the nuclear probability densities but also the nuclear flux densities differ for the cases E>B versus E<B.

    5. Two-Pulse Control of Large-Amplitude Vibrations in H2+ (pages 1405–1412)

      Dr. Bo Y. Chang, Prof. Seokmin Shin, Dr. Alicia Palacios, Prof. Fernando Martín and Prof. Ignacio R. Sola

      Article first published online: 14 MAR 2013 | DOI: 10.1002/cphc.201201078

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      Stiff upper LIP: A laser-adiabatic manipulation of the bond (LAMB) scheme using moderately intense fields is proposed to induce and control large-amplitude oscillations in nuclear wave packets.

    6. Similarities and Differences in the Optical Response of Perylene-Based Hetero-Bichromophores and Their Monomeric Units (pages 1413–1422)

      Dr. Ulrike Selig, Dr. Patrick Nuernberger, Dr. Volker Dehm, Dr. Volker Settels, Marcel Gsänger, Prof. Dr. Bernd Engels, Prof. Dr. Frank Würthner and Prof. Dr. Tobias Brixner

      Article first published online: 19 APR 2013 | DOI: 10.1002/cphc.201300062

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      Mind the link: The linear and nonlinear optical response of molecular hetero-dimers and their composing perylene units is explored with fluorometry, steady-state and transient absorption, and coherent two-dimensional electronic spectroscopy. Elucidation of photoinduced dynamics in such dimers is expected to contribute to a full understanding of how transfer processes can be optimized through different linkage patterns.

    7. A Comprehensive Microscopic Picture of the Benzhydryl Radical and Cation Photogeneration and Interconversion through Electron Transfer (pages 1423–1437)

      Christian F. Sailer, Sebastian Thallmair, Dr. Benjamin P. Fingerhut, Dr. Christoph Nolte, Johannes Ammer, Prof. Herbert Mayr, Dr. Igor Pugliesi, Prof. Regina de Vivie-Riedle and Prof. Eberhard Riedle

      Article first published online: 28 MAR 2013 | DOI: 10.1002/cphc.201201057

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      At a distance: The radical pairs generated by photohomolysis can undergo electron transfer (ET) leading to ion pairs (see picture). Increase of the average distance between the radicals leads to termination of the ET. Geminate recombination and diffusion terminate ion evolution. The yields and dynamics are simulated by a model involving distance-dependent radical- and ion-pair populations, which are subject to diffusion and distance-dependent rates.

    8. Theoretical Study of the Inversion Motion of the Ammonia Cation with Subfemtosecond Resolution for High-Harmonic Spectroscopy (pages 1438–1444)

      Johann Förster and Dr. Alejandro Saenz

      Article first published online: 12 APR 2013 | DOI: 10.1002/cphc.201300180

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      The autocorrelation functions for the umbrella motion of the ammonia cation are calculated explicitly using a one-dimensional model. This explains the occurrence of the previously predicted maximum in the ratio of the autocorrelation functions. Furthermore, different initial states and two different ways of incorporating strong-field corrections to the Franck–Condon approximation are briefly discussed.

    9. Attosecond Nuclear Dynamics in the Ammonia Cation: Relation between High-Harmonic and Photoelectron Spectroscopies (pages 1445–1450)

      Peter Michael Kraus and Prof. Dr. Hans Jakob Wörner

      Article first published online: 9 APR 2013 | DOI: 10.1002/cphc.201201022

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      Measurements of the umbrella motion in the ammonia cation on the subfemtosecond time scale are reported (see picture). The motion is prepared by strong-field ionization and probed by photorecombination through the process of high-harmonic generation. A general model that establishes a new link between high-harmonic spectroscopy and classical photoelectron spectroscopy is presented.

    10. Angle-Resolved Strong-Field Ionization of Polyatomic Molecules: More than the Orbitals Matters (pages 1451–1455)

      Oumarou Njoya, Prof. Spiridoula Matsika and Prof. Thomas Weinacht

      Article first published online: 20 MAR 2013 | DOI: 10.1002/cphc.201201045

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      There are more things Horatio: The time- and angle-dependent strong-field ionization yields (see picture) of three molecules with very similar electronic structure are compared . Despite their electronic similarity, the molecules studied show different angle-dependent yields, indicating that the angle-dependent ionization yield is sensitive to more than just the shape of the orbital from which an electron is removed.

    11. Autoionization of Molecular Hydrogen: Where do the Fano Lineshapes Go? (pages 1456–1463)

      Dr. Alicia Palacios, Dr. Johannes Feist, Alberto González-Castrillo, Prof. José Luis Sanz-Vicario and Prof. Fernando Martín

      Article first published online: 14 MAR 2013 | DOI: 10.1002/cphc.201200974

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      Simpler than you might think: A simple semiclassical model is introduced that accounts for all the features observed in H2 photoionization and demonstrate that the interference structures observed in dissociative ionization spectra are almost exclusively due to the phase accumulated in the nuclear motion.

    12. Weak-Field, Multiple-Cycle Carrier Envelope Phase Effects in Laser Excitation (pages 1464–1470)

      Klaus Renziehausen, Kilian Hader, Prof. Dr. Werner Jakubetz and Prof. Dr. Volker Engel

      Article first published online: 21 FEB 2013 | DOI: 10.1002/cphc.201200946

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      The excitation scheme for photofragmentation of equation image-type molecules (see picture) shows that, starting from the electronic ground state, a spectrally broad pulse (ω1) prepares outward-moving wave packets in two dissociative states. On reaching the fragment channel, a weak resonant laser pulse (ω2) with different carrier envelope phases (CEPs) prepares nuclear wave packets in different fragment channels. This leads to phase-dependent charge localization.

    13. Quantum Dynamical Simulations of the Femtosecond-Laser-Induced Ultrafast Desorption of H2 and D2 from Ru(0001) (pages 1471–1478)

      Dr. Gernot Füchsel, Dr. Jean Christophe Tremblay, Dr. Tillmann Klamroth and Prof. Dr. Peter Saalfrank

      Article first published online: 20 FEB 2013 | DOI: 10.1002/cphc.201200940

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      Las-ing around: Quantum mechanical desorption induced by electronic transition simulations in 3D is reported to describe the recombinative desorption of H2 and D2 from Ru(0001) produced by low-intensity laser fields. The experimental trends at low laser fluences are well reproduced for the isotopic ratio and the translational and rotational energies. A single temperature is sufficient to characterize the energy distributions for all degrees of freedom.

    14. You have full text access to this OnlineOpen article
      Photodissociation of ClNO in the 2 1A′ State: Computational and Experimental NO Product State Distributions (pages 1479–1487)

      Kiera M. Jones, Jadwiga A. Milkiewicz, Prof. Benjamin J. Whitaker, Dr. Alan G. Sage and Dr. Graham A. Worth

      Article first published online: 7 MAR 2013 | DOI: 10.1002/cphc.201200999

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      Ultrafast photodissociation of the 2 1A′ state of ClNO is studied by computational and experimental methods. New potential-energy surfaces are calculated for the 1 and 2 1A′ states at the multireference configuration interaction level. Wavepacket dynamics simulations (see picture) and 3D REMPI spectra yield very similar NO product state distributions.

    15. Theoretical Shaping of Femtosecond Laser Pulses for Ultrafast Molecular Photo-Dissociation with Control Techniques Based on Time-Dependent Density Functional Theory (pages 1488–1495)

      Alberto Castro

      Article first published online: 26 MAR 2013 | DOI: 10.1002/cphc.201201021

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      Ultrafast and optimal: optimal ultrashort pulses are theoretically constructed by the combination of time-dependent density functional theory and optimal control, optimizing the classical opposing force on the nuclei for the hydrogen molecule (see picture; top panel: internuclear distance and the bound electrons count; bottom panel: opposing force; gray region: pulse duration).

    16. Electron Interference in Molecular Photoionization by Attosecond Laser Pulses (pages 1496–1501)

      Dr. Kai-Jun Yuan, Dr. Huizhong Lu and Prof. Dr. André D. Bandrauk

      Article first published online: 15 APR 2013 | DOI: 10.1002/cphc.201300168

      Thumbnail image of graphical abstract

      Molecular photoionization by intense attosecond linearly and circularly polarized X-ray laser pulses is investigated for the one-electron systems H2+ and H3++. Both momentum stripes and rings in photoelectron angular distributions are observed.

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