XUV/X-ray light and fast ions for ultrafast chemistry
A perspective for investigating photo-induced molecular dynamics from within with femtosecond free electron lasers
Photo-induced molecular dynamics can now be investigated using free electron lasers (FELs) whose attributes are unprecedented brightness, few femtosecond pulses duration and in the near future few hundreds of attosecond pulse duration.
Mechanism of ultrafast non-reactive deactivation of the retinal chromophore in non-polar solvents
Counterion sensitive photodynamics of the retinal chromophore in solution.
Radical-driven processes within a peptidic sequence of type I collagen upon single-photon ionisation in the gas phase
Radical creation after single-photon ionisation of collagen peptides induces the loss of molecules from amino-acid residue side-chains.
Spectral dependence of photoemission in multiphoton ionization of NO2 by femtosecond pulses in the 375–430 nm range
We investigate the multiphoton ionization of NO2 using tunable (430–375 nm) femtosecond pulses and photoelectron–photoion coincidence momentum spectroscopy.
A fully general time-dependent multiconfiguration self-consistent-field method for the electron–nuclear dynamics
A time-dependent multiconfiguration self-consistent-field method for a system consisting of arbitrarily different kinds and numbers of interacting fermions and bosons.
Resonant dynamic Stark shift as a tool in strong-field quantum control: calculation and application for selective multiphoton ionization of sodium
A method for determining the resonant dynamic Stark shift (RDSS), based on wave-packet calculations of the populations of quantum states, is presented. The RDSS data are used to analyze selective multiphoton ionization of sodium.
Pumping and probing vibrational modulated coupled electronic coherence in HCN using short UV fs laser pulses: a 2D quantum nuclear dynamical study
Probing electronic coherences between 1A′′ and 1A′ in HCN induced by photoexcitation using a femtosecond UV pulse.
XUV-induced reactions in benzene on sub-10 fs timescale: nonadiabatic relaxation and proton migration
Short XUV pulses produce excited cationic states of benzene. Their dynamics are probed by few-cycle VIS/NIR pulses. Very fast τ ≈ 20 fs nonadiabatic processes dominate the relaxation. In the CH3+ fragmentation channel a non-trivial transient behaviour is observed.
Knockout driven fragmentation of porphyrins
We have studied collisions between tetraphenylporphyrin cations and He or Ne at center-of-mass energies in the range 50–110 eV.
Interaction of molecular nitrogen with free-electron-laser radiation
Molecular double core hole contribution to the final atomic ion fragments of N2 when driven by an FEL pulse.
Fragmentation of pure and hydrated clusters of 5Br-uracil by low energy carbon ions: observation of hydrated fragments
The fragmentation of the isolated 5-bromouracil (5BrU) molecule and pure and nano-hydrated 5BrU clusters induced by low energy 12C4+ ions has been studied.
Ultrafast dynamics in the DNA building blocks thymidine and thymine initiated by ionizing radiation
Ultrafast dynamics and fragmentation of thymidine and thymine after ionization by attosecond extreme ultraviolet radiation studied in the time-domain.
2-Thiouracil intersystem crossing photodynamics studied by wavelength-dependent photoelectron and transient absorption spectroscopies
The excitation-wavelength dependence of the intersystem crossing (ISC) dynamics of 2-thiouracil was studied in gas-phase and solution.
Towards the analysis of attosecond dynamics in complex systems
We study from a theoretical perspective the ionization of molecules and clusters induced by irradiation of a combined two-color laser field consisting of a train of attosecond XUV pulses in the presence of an IR field.
Electronic structure and time-dependent description of rotational predissociation of LiH
The adiabatic potential energy curves of the LiH molecule have been calculated. By solving the TDSE, the classical experiment of Velasco on dissociation in the 1Π state has been explained for the first time in detail.
Ultrafast charge dynamics in glycine induced by attosecond pulses
Photoionization of biomolecules upon interaction with an attosecond pulse leads to ultrafast charge fluctuations in the sub-femtosecond time scale. The ultrafast charge migration process in glycine, resulting from the coherent superposition of cationic states, is described using the time-dependent static-exchange DFT method.
Modelling charge transfer processes in C2+–tetrahydrofuran collision for ion-induced radiation damage in DNA building blocks
Investigations of the collision-induced processes involving carbon ions and molecules of biological interest, in particular DNA building blocks, are crucial to model the effect of radiation on cells to improve medical treatments for cancer therapy.
Time-resolved X-ray scattering by electronic wave packets: analytic solutions to the hydrogen atom
This paper demonstrates how the time-dependent scattering signal of electronic wave packets in the hydrogen atom can be expressed analytically.
Role of electronic correlations in photoionization of NO2 in the vicinity of the 2A1/2B2 conical intersection
We present the first ab initio multi-channel photoionization calculations for NO2 in the vicinity of the 2A1/2B2 conical intersection, for a range of nuclear geometries, using our newly developed set of tools based on the ab initio multichannel R-matrix method.
Impulsive laser-induced alignment of OCS molecules at FERMI
OCS full rotational revival dynamics induced by impulsive NIR alignment monitored by Coulomb explosion correlated fragments after S 2p excitation.
Ion-induced molecular growth in clusters of small hydrocarbon chains
We report on studies of collisions between 3 keV Ar+ projectile ions and neutral targets of isolated 1,3-butadiene (C4H6) molecules and cold, loosely bound clusters of these molecules.
Single photon transient hot electron ionization of C60
Survival probability vs. time of hot electron-excited C60 at energies 10 through 70 eV.
Multiple electron capture from isolated protein poly-anions in collision with slow highly charged ions
Multiply charged ions very efficiently capture several electrons from trapped mass/charge selected protein poly-anions, producing dominantly charge-reduced proteins and small neutral losses.
Intrinsic and light-induced nonadiabatic phenomena in the NaI molecule
Nonadiabatic effects play a very important role in controlling chemical dynamical processes.
Ultrafast Coulomb explosion of a diiodomethane molecule induced by an X-ray free-electron laser pulse
The Coulomb explosion mechanism of a CH2I2 molecule is rather different to that of CH3I. The kinetic energy of iodine ions is ∼3 times larger due to Coulomb repulsion of the two iodine ions, while that of carbon ions is almost the same for both, as indicated by the red arrows that represent kinetic energies of the atomic ions.
Energy flow in peptides after UV photoexcitation of backbone linkages
Prompt dissociation competes with statistical dissociation after photoexcitation of the amide chromophore.
Time-resolved photoelectron spectroscopy of IR-driven electron dynamics in a charge transfer model system
IR and XUV pulse interaction result in modulated asymmetries of photoelectron spectra.
Ab initio calculation of inelastic scattering
We calculate nonresonant inelastic electron and X-ray scattering cross sections for bound-to-bound transitions in atoms and molecules from ab initio electronic wavefunctions.
Generalized structural motif model for studying the thermodynamic stability of fullerenes: from C60 to graphene passing through giant fullerenes
A generalized motif model to describe the stability of neutral fullerenes, covering the full range of cage sizes, starting from C60, going through giant fullerenes, and ultimately leading to graphene.
Probing the role of excited states in ionization of acetylene
Angularly-resolved photoelectron spectra for acetylene ionized by ultrashort laser pulses are calculated: these show how excited states influence electron emission.
Dissociation of cyclopropane in double ionization continuum
The Jahn–Teller instability of cyclopropane contributes to dissociative double ionization processes.
Accelerating direct quantum dynamics using graphical processing units
The direct dynamics variational multi-configurational Gaussian (DD-vMCG) method is combined with electronic structure calculations accelerated by Graphical Processing Units (GPUs). This is used to identify GPU acceleration will have a significant effect for both ground and excited state simulations.
Production of doubly-charged highly reactive species from the long-chain amino acid GABA initiated by Ar9+ ionization
We present a combined experimental and theoretical study of the fragmentation of multiply-charged γ-aminobutyric acid molecules (GABAz+, z = 2, 3) in the gas phase.
Photophysics of a copper phenanthroline elucidated by trajectory and wavepacket-based quantum dynamics: a synergetic approach
On-the-fly excited state molecular dynamics is a valuable method for studying non-equilibrium processes in excited states and is beginning to emerge as a mature approach much like its ground state counterparts.
A study of the water molecule using frequency control over nuclear dynamics in resonant X-ray scattering
We report a full analysis of the resonant inelastic X-ray scattering spectra of H2O, D2O and HDO.
Theoretical investigation of proton collisions on prebiotic candidates: hydrogen cyanide polymers
Proton-induced charge transfer on HCN polymers. Charge transfer efficiency exhausted compared to cyclic biomolecules (nucleobases, sugars, cyclic prebiotic compounds).
Experimental investigation of the reaction of helium ions with dimethyl ether: stereodynamics of the dissociative charge exchange process
Long range anisotropic interactions and molecular orbital symmetry rule the dynamics of an astrochemically relevant dissociative charge-exchange process.
Single-photon absorption of isolated collagen mimetic peptides and triple-helix models in the VUV-X energy range
By monitoring ionization and fragmentation after single-photon absorption, we show that an isolated collagen triple helix model is stabilized by proline hydroxylation.
About this collection
This themed issue showcases research on the understanding, monitoring and control of the complex ultrafast electronic and nuclear dynamics that occur in molecules when a large amount of energy is deposited via XUV/X-ray photon absorption or fast-ion collisions. The issue is guest-edited by Manuel Alcamí (Universidad Autónoma de Madrid), Paola Bolognesi (Istituto di Struttura della Materia) and Luis Bañares (Universidad Complutense de Madrid and PCCP Associate Editor), in collaboration with the XLIC COST Action.