Themed collection Festschrift Ivan Powis: Advances in Molecular Photoelectron Spectroscopy: Fundamentals & Application

47 items
Editorial

Fundamentals and applications of molecular photoelectron spectroscopy – Festschrift for Ivan Powis

This themed collection includes a collection of articles on fundamentals and applications of molecular photoelectron spectroscopy.

Graphical abstract: Fundamentals and applications of molecular photoelectron spectroscopy – Festschrift for Ivan Powis
Open Access Perspective

Trends in angle-resolved molecular photoelectron spectroscopy

In this perspective article, main trends of angle-resolved molecular photoelectron spectroscopy in the laboratory up to the molecular frame, in different regimes of light-matter interactions, are highlighted with emphasis on foundations and most recent applications.

Graphical abstract: Trends in angle-resolved molecular photoelectron spectroscopy
From the themed collection: 2022 PCCP HOT Articles
Perspective

Time-resolved photoelectron spectroscopy: the continuing evolution of a mature technique

In this perspective, we discuss the current state of the art of time-resolved photoelectron spectroscopy to probe nonadiabatic dynamics, including ab initio approaches for its simulation and new experimental efforts.

Graphical abstract: Time-resolved photoelectron spectroscopy: the continuing evolution of a mature technique
From the themed collection: 2022 PCCP HOT Articles
Open Access Perspective

Quantum coherence in molecular photoionization

Onset, decay, and control of ultrafast quantum coherence in many-electron systems is in the focus of interest of attosecond physics. We discuss electronic and nuclear dynamics affecting it, and outline directions for future study.

Graphical abstract: Quantum coherence in molecular photoionization
From the themed collection: PCCP Reviews
Open Access Perspective

Photoionization of the aqueous phase: clusters, droplets and liquid jets

This perspective article reviews specific challenges associated with photoemission spectroscopy of bulk liquid water, aqueous solutions, water droplets and water clusters.

Graphical abstract: Photoionization of the aqueous phase: clusters, droplets and liquid jets
From the themed collection: 2022 PCCP HOT Articles
Perspective

Photoelectron spectroscopy in molecular physical chemistry

Photoelectron spectroscopy has evolved into a powerful tool for physical chemistry and molecular physics. Some recent examples are highlighted in this perspective.

Graphical abstract: Photoelectron spectroscopy in molecular physical chemistry
From the themed collection: 2022 PCCP HOT Articles
Open Access Communication

Detecting chirality in mixtures using nanosecond photoelectron circular dichroism

This article presents a new chirality detection method of structural isomers using nanosecond photoelectron circular dichroism (PECD).

Graphical abstract: Detecting chirality in mixtures using nanosecond photoelectron circular dichroism
Communication

Photo-isomerization of the isolated photoactive yellow protein chromophore: what comes before the primary step?

The electronic and nuclear changes that take place before isomerisation sets in for the PYP chromophore anion are captured.

Graphical abstract: Photo-isomerization of the isolated photoactive yellow protein chromophore: what comes before the primary step?
Communication

Threshold photoelectron spectroscopy of iminoborane, HBNH

A threshold photoelectron spectrum of HBNH is reported, recorded using synchrotron radiation.

Graphical abstract: Threshold photoelectron spectroscopy of iminoborane, HBNH
Open Access Paper

Pulse length dependence of photoelectron circular dichroism

We investigated photoelectron circular dichroism (PECD) using pulses with various durations. From the experiment with fenchone, we found constancy of the PECD over a wide range of pulse durations and estimated lifetimes of internal conversions.

Graphical abstract: Pulse length dependence of photoelectron circular dichroism
Paper

Dipole effects in the photoelectron angular distributions of the sulfur monoxide anion

Charge–dipole interactions of the departing electron with the neutral residue affect the angular distribution in anion photodetachment.

Graphical abstract: Dipole effects in the photoelectron angular distributions of the sulfur monoxide anion
Paper

Coincident measurement of photo-ion circular dichroism and photo-electron circular dichroism in 1-phenylethylamine

Here, we report the coincident measurement of PICD and PECD effects in 1-phenylethylamine upon multiphoton ionization.

Graphical abstract: Coincident measurement of photo-ion circular dichroism and photo-electron circular dichroism in 1-phenylethylamine
Open Access Paper

A geometric approach to decoding molecular structure and dynamics from photoionization of isotropic samples

The photoionization dipole defines a molecule-specific vector field in the photoelectron momentum space. What information about this vector field is encoded in the photoelectron angular distribution obtained from a randomly oriented sample?

Graphical abstract: A geometric approach to decoding molecular structure and dynamics from photoionization of isotropic samples
Open Access Paper

Influence of the emission site on the photoelectron circular dichroism in trifluoromethyloxirane

The photoelectron circular dichroism is strongly influenced by the origin where the electron is set free.

Graphical abstract: Influence of the emission site on the photoelectron circular dichroism in trifluoromethyloxirane
Open Access Paper

New opportunities for ultrafast and highly enantio-sensitive imaging of chiral nuclear dynamics enabled by synthetic chiral light

Synthetic chiral light enables ultrafast and highly efficient imaging and control of molecular chirality. Here we explore how this giant enantio-sensitivity could be exploited to monitor, in real time, chiral nuclear dynamics during chemical reactions.

Graphical abstract: New opportunities for ultrafast and highly enantio-sensitive imaging of chiral nuclear dynamics enabled by synthetic chiral light
Paper

Recoil lineshapes in hard X-ray photoelectron spectra of large molecules – free and anchored-on-surface 10-aminodecane-1-thiol

Core-level photoelectron spectroscopy of molecules presents unique opportunities but also challenges in the Hard X-ray Spectroscopy (HAXPES) realm.

Graphical abstract: Recoil lineshapes in hard X-ray photoelectron spectra of large molecules – free and anchored-on-surface 10-aminodecane-1-thiol
Open Access Paper

Increasing ion yield circular dichroism in femtosecond photoionisation using optimal control theory

We use optimal control theory and quantum dynamical simulations to show that shaped electromagnetic pulses can increase the difference in absorption of the enantiomers of fenchone in an effective two-level description.

Graphical abstract: Increasing ion yield circular dichroism in femtosecond photoionisation using optimal control theory
Paper

Electron delocalisation in conjugated sulfur heterocycles probed by resonant Auger spectroscopy

Conjugation and hyperconjugation in core-excited states of organosulfur molecules probed by a novel experimental and theoretical approach using resonant Auger spectroscopy.

Graphical abstract: Electron delocalisation in conjugated sulfur heterocycles probed by resonant Auger spectroscopy
Paper

Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum

The computation of Dyson orbitals and corresponding ionization energies has been implemented within the equation of motion coupled cluster singles, doubles and perturbative triples (EOM-CC3) method.

Graphical abstract: Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum
Open Access Paper

Photoelectron circular dichroism in angle-resolved photoemission from liquid fenchone

We present the first X-ray photoelectron circular dichroism (PECD) study from a liquid phase sample, exemplified for liquid fenchone at the C 1s edge.

Graphical abstract: Photoelectron circular dichroism in angle-resolved photoemission from liquid fenchone
From the themed collection: 2022 PCCP HOT Articles
Paper

Vibrationally resolved photoelectron angular distributions of ammonia

Photoelectron angular distributions of ammonia reflect, under special circumstances, the double-well potential of its umbrella mode.

Graphical abstract: Vibrationally resolved photoelectron angular distributions of ammonia
Open Access Paper

Disentangling enantiosensitivity from dichroism using bichromatic fields

Photoionization of chiral molecules with two-color fields leads to photoelectron signals that are enantio-sensitive but nevertheless independent of the ellipticity of the field and thus robust with respect to changes of the two-color relative phase.

Graphical abstract: Disentangling enantiosensitivity from dichroism using bichromatic fields
Paper

Elliptic dichroism in strong-field ionization of atoms subjected to tailored laser fields

Elliptic dichroism parameter (from −1 (blue) to +1 (yellow)) in strong-field ionization of argon by an ω–2ω BEOTC (ε = 0.4 and 0.6) field.

Graphical abstract: Elliptic dichroism in strong-field ionization of atoms subjected to tailored laser fields
Open Access Paper

Simulation of Auger decay dynamics in the hard X-ray regime: HCl as a showcase

2-D core-electron spectroscopy: resolving excitation and relaxation pathways.

Graphical abstract: Simulation of Auger decay dynamics in the hard X-ray regime: HCl as a showcase
Paper

Photoelectron elliptical dichroism spectroscopy of resonance-enhanced multiphoton ionization via the 3s, 3p and 3d Rydberg series in fenchone

In 2 + 1 fs-REMPI of chiral molecules, recording the forward–backward asymmetry in the photoelectron distribution as a function of the ionizing light ellipticity reveals the non-adiabatic couplings occurring during the 70 fs duration of the pulses.

Graphical abstract: Photoelectron elliptical dichroism spectroscopy of resonance-enhanced multiphoton ionization via the 3s, 3p and 3d Rydberg series in fenchone
From the themed collection: 2022 PCCP HOT Articles
Paper

Electron and ion spectroscopy of the cyclo-alanine–alanine dipeptide

The VUV photoionisation and photofragmentation of cyclo-alanine-alanine (cAA) has been studied in a joint experimental and theoretical work. The photoelectron spectrum and the photoelectronphotoion coincidence (PEPICO) measurements, which enable control of the energy being deposited, combined with quantum chemistry calculations, provide direct insight into the cAA molecular stability after photoionisation. The analysis of the ion-neutral coincidence experiments with the molecular dynamics simulations and the exploration of the potential energy surface allows a complete identification of the fragmentation pathways. It has been found that the fragmentation always start with the ring opening through the C–C bond cleavage, followed by release of neutral moieties CO or HNCO.

Graphical abstract: Electron and ion spectroscopy of the cyclo-alanine–alanine dipeptide
Paper

Ultrafast dissociation of ammonia: Auger Doppler effect and redistribution of the internal energy

Vibrationally-resolved resonant Auger electron–photoion coincidence measurements allow observing the Auger–Doppler effect in ammonia following ultrafast dissociation. About 43% of the internal energy left in the system is transferred to vibrations.

Graphical abstract: Ultrafast dissociation of ammonia: Auger Doppler effect and redistribution of the internal energy
From the themed collection: 2022 PCCP HOT Articles
Open Access Paper

Propensity rules for photoelectron circular dichroism in strong field ionization of chiral molecules

A chiral initial state state is the sum of two counter-propagating chiral electron currents. Intense circularly polarized light selects the counter-rotating electrons and projects their asymptotic perpendicular velocity on the continuum to yield PECD.

Graphical abstract: Propensity rules for photoelectron circular dichroism in strong field ionization of chiral molecules
Open Access Paper

PECD study of a single-conformer molecule: a critical comparison of experiment and theory

Photoelectron circular dichroism (PECD) displays sensitivity to tiny conformational geometry modifications. The influence of rotating functional groups on PECD is confirmed through investigating norcamphor, a mono-conformer molecule.

Graphical abstract: PECD study of a single-conformer molecule: a critical comparison of experiment and theory
Open Access Paper

Elucidating the photoprotective properties of natural UV screening agents: ZEKE–PFI spectroscopy of methyl sinapate

Zero Kinetic Energy photoelectron spectroscopy has provided unique spectral and dynamic fingerprints of electronically excited states of UV filters used in nature, and allowed to characterize the hitherto elusive ground state of its radical cation.

Graphical abstract: Elucidating the photoprotective properties of natural UV screening agents: ZEKE–PFI spectroscopy of methyl sinapate
Open Access Paper

On the absolute photoionization cross section and threshold photoelectron spectrum of two reactive ketenes in lignin valorization: fulvenone and 2-carbonyl cyclohexadienone

The absolute photoionization cross section (PICS) of these crucial ketene intermediates supports their quantification in lignin pyrolysis, combustion and organic synthesis.

Graphical abstract: On the absolute photoionization cross section and threshold photoelectron spectrum of two reactive ketenes in lignin valorization: fulvenone and 2-carbonyl cyclohexadienone
Paper

Threshold photoelectron spectroscopy of 9-methyladenine: theory and experiment

TPES spectroscopy is used to unveil the complex vibronic structure of 9-methyladenine cations.

Graphical abstract: Threshold photoelectron spectroscopy of 9-methyladenine: theory and experiment
Paper

Fragmentation dynamics of doubly charged camphor molecule following C 1s Auger decay

Investigation of the fragmentation of doubly charged camphor molecule following C 1s Auger decay experimentally by VMI-PEPIPICO, supplemented with MD simulations.

Graphical abstract: Fragmentation dynamics of doubly charged camphor molecule following C 1s Auger decay
Open Access Paper

Solvent and cosolute dependence of Mg surface enrichment in submicron aerosol particles

In situ XPS of aerosol particles formed from aqueous and EtOH solutions of Mg and Na bromides show surface enrichment of Mg, while particles grown from aqueous solution of Ca and Mg chlorides do not exhibit surface segregation.

Graphical abstract: Solvent and cosolute dependence of Mg surface enrichment in submicron aerosol particles
From the themed collection: 2022 PCCP HOT Articles
Paper

Pulsed-ramped-field-ionization zero-kinetic-energy photoelectron spectroscopy: a methodological advance

A new method is proposed to record photoelectron spectra based on the well-established pulsed-field-ionization zero-kinetic-energy photoelectron spectroscopy technique and inspired by the data treatment employed in slow photoelectron spectroscopy.

Graphical abstract: Pulsed-ramped-field-ionization zero-kinetic-energy photoelectron spectroscopy: a methodological advance
Paper

Frontier orbital stability of nitroxyl organic radicals probed by means of inner shell resonantly enhanced valence band photoelectron spectroscopy

We have investigated the frontier orbitals of persistent organic radicals known as nitroxyls by resonant photoelectron spectroscopy (ResPES) under inner shell excitation.

Graphical abstract: Frontier orbital stability of nitroxyl organic radicals probed by means of inner shell resonantly enhanced valence band photoelectron spectroscopy
Paper

Vacuum ultraviolet photochemistry of sulfuric acid vapor: a combined experimental and theoretical study

VUV photoionization of gas-phase H2SO4 has been studied by using i2PEPICO. Three electronic states of H2SO4+ have been prepared and their ionization energies are determined, as well as the adiabatic appearance energy of fragments.

Graphical abstract: Vacuum ultraviolet photochemistry of sulfuric acid vapor: a combined experimental and theoretical study
Paper

Formation of phenylacetylene and benzocyclobutadiene in the ortho-benzyne + acetylene reaction

A combined experimental and theoretical study of the ortho-benzyne + acetylene reaction using iPEPICO spectroscopy concludes that phenylacetylene and benzocyclobutadiene are formed in a 2 : 1 ratio under nonequilibrium conditions.

Graphical abstract: Formation of phenylacetylene and benzocyclobutadiene in the ortho-benzyne + acetylene reaction
Paper

Auger electron angular distributions following excitation or ionization from the Xe 3d and F 1s levels in xenon difluoride

Electron spectroscopy following Xe 3d and F 1s ionization in XeF2 elucidates the influence of core electrons on molecular bonding.

Graphical abstract: Auger electron angular distributions following excitation or ionization from the Xe 3d and F 1s levels in xenon difluoride
Paper

A plethora of isomerization processes and hydrogen scrambling in the fragmentation of the methanol dimer cation: a PEPICO study

Photoelectron photoion coincidence reveals two new dissociative ionization channels in the methanol dimer, including C–C bond formation, and establishes the H-scrambling mechanism by partial deuteration.

Graphical abstract: A plethora of isomerization processes and hydrogen scrambling in the fragmentation of the methanol dimer cation: a PEPICO study
From the themed collection: 2022 PCCP HOT Articles
Paper

Resonant two-photon photoelectron imaging and adiabatic detachment processes from bound vibrational levels of dipole-bound states

Anions cannot have Rydberg states, but anions with polar neutral cores can support highly diffuse dipole-bound states (DBSs) as a class of interesting electronic excited states below the electron detachment threshold.

Graphical abstract: Resonant two-photon photoelectron imaging and adiabatic detachment processes from bound vibrational levels of dipole-bound states
From the themed collection: 2022 PCCP HOT Articles
Open Access Paper

Single photon double and triple ionization of allene

Single photon double and triple ionization of allene is investigated using multi-particle coincidence spectroscopies. Key findings comprise supporting evidence for a previously proposed roaming mechanism in H3+ formation by double ionization.

Graphical abstract: Single photon double and triple ionization of allene
Paper

Ultrafast conformational dynamics of Rydberg-excited N-methyl piperidine

Ultrafast coherent oscillations and subsequent conformational dynamics in N-methyl piperidine are observed upon excitation to 3s and 3p Rydberg states.

Graphical abstract: Ultrafast conformational dynamics of Rydberg-excited N-methyl piperidine
Paper

Ultraviolet photodissociation circular dichroism spectroscopy of protonated L-phenylalanyl-L-alanine in a cryogenic ion trap

The circular dichroism spectrum of protonated L-phenylalanyl-L-alanine near the S0–S1 origin band is strongly influenced by the side-chain conformation of the phenylalanine residue.

Graphical abstract: Ultraviolet photodissociation circular dichroism spectroscopy of protonated l-phenylalanyl-l-alanine in a cryogenic ion trap
Paper

Valence-shell photoelectron circular dichroism of ruthenium(III)-tris-(acetylacetonato) gas-phase enantiomers

Mirror-image VUV photoelectron circular dichroism spectra (PECD) of the propeller-type chiral Ru(acac)3 enantiomers were measured with asymmetries up to 14%, suggesting that PECD is a universal mechanism, inherent to any type of chirality.

Graphical abstract: Valence-shell photoelectron circular dichroism of ruthenium(iii)-tris-(acetylacetonato) gas-phase enantiomers
Paper

Vacuum ultraviolet photochemistry of the conformers of the ethyl peroxy radical

C2H5O2 plus its gauche and trans conformers are studied using synchrotron-based VUV photoionization mass spectrometry and theoretical calculations, and it is found that the gauche conformer has favorable Franck–Condon factors in photoionization.

Graphical abstract: Vacuum ultraviolet photochemistry of the conformers of the ethyl peroxy radical
Paper

Photoelectron circular dichroism of O 1s-photoelectrons of uniaxially oriented trifluoromethyloxirane: energy dependence and sensitivity to molecular configuration

Distant ligands invert photoelectron circular dichroism.

Graphical abstract: Photoelectron circular dichroism of O 1s-photoelectrons of uniaxially oriented trifluoromethyloxirane: energy dependence and sensitivity to molecular configuration
47 items

About this collection

This themed collection is in honour of Professor Ivan Powis’ recent emeritus status and 68th birthday.

Ivan Powis has been a key player in many developments of photoelectron spectroscopy. He is particularly recognised as a pioneer of photoelectron circular dichroism, a field he triggered via two seminal theoretical papers published in 2000. Ivan has remained at the forefront of this growing field over the past two decades, and this Festschrift issue celebrates his great contributions and achievements. This themed collection of PCCP will highlight both fundamental and applied aspects of molecular photoionization processes, including photodetachment and a broad range of targets (from diatomics to liquid jets, including of course chiral systems), in all regimes of light-matter interaction.

Guest Edited by: Maurice Janssen (MassSpecpecD BV, the Netherlands), Laurent Nahon (Soleil Synchrotron, France), Olga Smirnova (Max Born Institute and Technical University Berlin, Germany) and Albert Stolow (University of Ottawa and NRC, Canada).

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