Regina de Vivie‐Riedle

Ludwig-Maximilians-Universität München

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Sebastian Thallmair

Frankfurt Institute for Advanced Studies

Matthias F. Kling

Max Planck Institute of Quantum Optics

Sebastian Reiter

Ludwig-Maximilians-Universität München

Wolfgang Zinth

Ludwig-Maximilians-Universität München

R. Siemering

Ludwig-Maximilians-Universität München

Markus Kowalewski

AlbaNova

Daniel Keefer

Max Planck Institute for Polymer Research

P. von den Hoff

Ludwig-Maximilians-Universität München

Thomas Schnappinger

Stockholm University

Benjamin P. Fingerhut

Ludwig-Maximilians-Universität München

Cooperative Institutions

Ludwig-Maximilians-Universität München

152

Max Planck Institute of Quantum Optics

LMU Klinikum

Max Planck Society

Center for Integrated Protein Science Munich

Technical University of Munich

Centre National de la Recherche Scientifique

Freie Universität Berlin

Lawrence Berkeley National Laboratory

Kansas State University

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Effects of multi orbital contributions in the angular-dependent ionization of molecules in intense few-cycle laser pulses

Applied Physics B (2009)

P. von den Hoff I. Znakovskaya Sergey Zherebtsov Matthias F. Kling Regina de Vivie‐Riedle

We outline the details of our new method to calculate angular-dependent ionization probabilities based on electronic structure theory for diatomic and larger systems. To demonstrate its abilities, we compare our calculations to measured ionization probabilities of the four molecules D2, N2, O2 and CO in the strong-field regime. The calculated angular distributions yield better agreement with the experimental data than those obtained from the widely used MO-ADK theory. For CO the measured angular distributions of ionic fragments indicate contributions to the ionization from both the HOMO and the HOMO-1 orbital, an effect that is addressed by the theory.

Diatomic molecule

Above threshold ionization

10.1007/s00340-009-3860-x

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Citations (49)

Waveform control of molecular dynamics close to a conical intersection

The Journal of Chemical Physics (2020)

Franziska Schüppel Thomas Schnappinger Lena Bäuml Regina de Vivie‐Riedle

Conical intersections are ubiquitous in chemical systems but, nevertheless, extraordinary points on the molecular potential energy landscape. They provide ultra-fast radiationless relaxation channels, their topography influences the product branching, and they equalize the timescales of the electron and nuclear dynamics. These properties reveal optical control possibilities in the few femtosecond regime. In this theoretical study, we aim to explore control options that rely on the carrier envelope phase of a few-cycle IR pulse. The laser interaction creates an electronic superposition just before the wave packet reaches the conical intersection. The imprinted phase information is varied by the carrier envelope phase to influence the branching ratio after the conical intersection. We test and analyze this scenario in detail for a model system and show to what extent it is possible to transfer this type of control to a realistic system like uracil.

Conical intersection

Carrier-envelope phase

Coherent control

10.1063/5.0031398

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Citations (15)

NONADIABATIC QUANTUM DYNAMICS AND CONTROL STRATEGIES

Advanced series in physical chemistry (2004)

Regina de Vivie‐Riedle Angelika Hofmann

Quantum Control

Dynamics

10.1142/9789812565464_0018

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Citations (5)

Sub-optical-cycle light-matter energy transfer in molecular vibrational spectroscopy

Research Square (Research Square) (2022)

Martin T. Peschel Maximilian Högner Theresa Buberl Daniel Keefer Regina de Vivie‐Riedle

Abstract The evolution of ultrafast-laser technology has steadily advanced the level of detail in studies of light-matter interactions. Here, we employ electric-field-resolved spectroscopy and quantum-chemical modelling to precisely measure and describe the complete coherent energy transfer between octave-spanning mid-infrared waveforms and vibrating molecules in aqueous solution. The sub-optical-cycle temporal resolution of our technique reveals alternating absorption and (stimulated) emission on a few-femtosecond time scale. This behaviour can only be captured when effects beyond the rotating wave approximation (RWA) are included in simulations using first-order time-dependent perturbation theory. At a timescale of femtoseconds to picoseconds, other energy transfer processes are observed, namely optical-phase-dependent coherent transients and the dephasing of the vibrations of resonantly excited methylsulfonylmethane (DMSO2) molecules due to their motion through varying environments in the solvent. Ab-initio modelling using density functional theory traces these dynamic processes back to molecular-scale sample properties. The absorbed and coherently re-emitted fractions of the optical energy impinging on the sample can be used as performance metrics for spectroscopic techniques that allow for the separation of absorption and re-emission in time and/or in space. The extension of our study to nonlinear interrogation of higher-order susceptibilities is fathomable with state-of-the-art lasers in the near future.

Picosecond

Dephasing

Femtochemistry

10.21203/rs.3.rs-1691869/v1

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Citations (0)

The influence of nuclear motion on the electron dynamics in an efficient sub-cycle control of the molecule K2

R. Siemering P. von den Hoff T. Bayer Hendrike Braun T. Baumert

We highlight the effect of the nuclear motion on the control scheme and in particular on the oscillating dipole.

Dynamics

10.1109/cleoe-iqec.2013.6801017

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Comment on “Anharmonic properties of the vibrational quantum computer” [J. Chem. Phys. 126, 204102 (2007)]

The Journal of Chemical Physics (2008)

C. Gollub Regina de Vivie‐Riedle

Suitable molecules for quantum computing cannot be discussed in terms of anharmonicity and CNOT gates alone. The validity of the approximate approach [M. Zhao and D. Babikov, J. Chem. Phys.126, 204102 (2007)] is limited. Frequencies and anharmonicities cannot be used independent from the molecule. Hermite polynomials with the linear approximation for the dipole moment lead to oversimplified gates with potentially low intensities.

Controlled NOT gate

10.1063/1.2907728

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Citations (6)

Controlling near-field optical intensities in metal nanoparticle systems by polarization pulse shaping

Applied Physics B (2010)

Giovanni Piredda C. Gollub Regina de Vivie‐Riedle Achim Hartschuh

Coherent control

10.1007/s00340-010-3991-0

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Citations (2)

The interplay of skeletal deformations and ultrafast excited-state intramolecular proton transfer: Experimental and theoretical investigation of 10-hydroxybenzo[h]quinoline

Chemical Physics (2007)

C. Schriever Mario Barbatti Kai Stock Adélia J. A. Aquino Daniel Tunega

Benzothiazole

Quinoline

10.1016/j.chemphys.2007.10.021

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Citations (100)

Electro‐mediated PhotoRedox Catalysis for Selective C(sp³)–O Cleavages of Phosphinated Alcohols to Carbanions

Angewandte Chemie (2021)

Xianhai Tian Tobias A. Karl Sebastian Reiter Shahboz Yakubov Regina de Vivie‐Riedle

Abstract We report a novel example of electro‐mediated photoredox catalysis (e‐PRC) in the reductive cleavage of C(sp 3 )−O bonds of phosphinated alcohols to alkyl carbanions. As well as deoxygenations, olefinations are reported which are E ‐selective and can be made Z ‐selective in a tandem reduction/photosensitization process where both steps are photoelectrochemically promoted. Spectroscopy, computation, and catalyst structural variations reveal that our new naphthalene monoimide‐type catalyst allows for an intimate dispersive precomplexation of its radical anion form with the phosphinate substrate, facilitating a reactivity‐determining C(sp 3 )−O cleavage. Surprisingly and in contrast to previously reported photoexcited radical anion chemistries, our conditions tolerate aryl chlorides/bromides and do not give rise to Birch‐type reductions.

Carbanion

Photoredox catalysis

Reactivity

Phosphinate

Reductive elimination

Bond cleavage

10.1002/ange.202105895

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Citations (18)

Controlling Photorelaxation in Uracil with Shaped Laser Pulses: A Theoretical Assessment

Journal of the American Chemical Society (2017)

Daniel Keefer Sebastian Thallmair Spiridoula Matsika Regina de Vivie‐Riedle

The RNA nucleobase uracil can suffer from photodamage when exposed to UV light, which may lead to severe biological defects. To prevent this from happening in most cases, uracil exhibits an ultrafast relaxation mechanism from the electronically excited state back to the ground state. In our theoretical work, we demonstrate how this process can be significantly influenced using shaped laser pulses. This not only sheds new light on how efficient nature is in preventing biologically momentous photodamage. We also show a way to entirely prevent photorelaxation by preparing a long-living wave packet in the excited state. This can enable new experiments dedicated to finding the photochemical pathways leading to uracil photodamage. The optimized laser pulses we present fulfill all requirements to be experimentally accessible.

Uracil

Thymine

Nucleobase

10.1021/jacs.6b12033

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Citations (38)