Themed collection Ions, electrons, coincidences and dynamics: Festschrift for John H.D. Eland
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Ions, electrons, coincidences and dynamics
This themed collection includes a collection of articles on ions, electrons, coincidences and dynamics: Festschrift for John H. D. Eland.
Phys. Chem. Chem. Phys., 2023,25, 5911-5912
https://doi.org/10.1039/D2CP90239G
Probing combustion and catalysis intermediates by synchrotron vacuum ultraviolet photoionization molecular-beam mass spectrometry: recent progress and future opportunities
Synchrotron VUV photoionization molecular-beam mass spectrometry provides advantageous capabilities in probing key intermediates in combustion and catalysis reactions.
Phys. Chem. Chem. Phys., 2022,24, 21567-21577
https://doi.org/10.1039/D2CP02899A
Photoelectron–photoion(s) coincidence studies of molecules of biological interest
Photoelectron–photoion(s) coincidence, PEPICO, experiments with synchrotron radiation have become one of the most powerful tools to investigate dissociative photoionization thanks to their selectivity.
Phys. Chem. Chem. Phys., 2022,24, 22356-22370
https://doi.org/10.1039/D2CP03079A
First (e,e) coincidence measurements on solvated sodium benzoate in water using a magnetic bottle time-of-flight spectrometer
Sodium benzoate molecules solvated in water are studied using coincidence electron spectroscopy coupled with a liquid microjet device.
Phys. Chem. Chem. Phys., 2023,25, 11085-11092
https://doi.org/10.1039/D2CP02982K
Branching ratios in the dissociative photoionization of iodomethane by photoelectron photoion coincidence
Internal energy selected valence ionized iodomethane exhibits more than 20 fragmentation pathways, identified based on the breakdown diagram, the kinetic energy release, and the known dissociative ionization energies.
Phys. Chem. Chem. Phys., 2023,25, 7383-7393
https://doi.org/10.1039/D2CP03339A
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Jahn–Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene
Carbon K-edge resonant Auger spectra of gas-phase allene following excitation of the pre-edge 1s → π* transitions are presented and analysed with the support of EOM-CCSD/cc-pVTZ calculations.
Phys. Chem. Chem. Phys., 2023,25, 6733-6745
https://doi.org/10.1039/D2CP05299G
Electronic effects in the dissociative ionisation of pyrene clusters
We present a combined experimental and theoretical study on the dissociative ionisation of clusters of pyrene that shows non-statistical behaviour and suggests that the role of excited states must be considered in the interpretation of the results.
Phys. Chem. Chem. Phys., 2023,25, 4501-4510
https://doi.org/10.1039/D2CP05679H
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Dynamics of core-excited ammonia: disentangling fragmentation pathways by complementary spectroscopic methods
Combining resonant Auger spectroscopy and electron–ion coincidence measurements, the complex relaxation patterns of core-excited ammonia are revealed. Decay processes leading to the same fragment but with different timescales are enlightened.
Phys. Chem. Chem. Phys., 2023,25, 1063-1074
https://doi.org/10.1039/D2CP03488C
Concerted and sequential three-body fragmentation of deep-core-ionized carbon disulfide
Momentum vector correlation is a powerful tool to study molecular dissociation.
Phys. Chem. Chem. Phys., 2023,25, 183-191
https://doi.org/10.1039/D2CP04272J
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Coincidence study of core-ionized adamantane: site-sensitivity within a carbon cage?
Can we observe site-sensitivity after X-ray core-ionisation of a symmetric molecule composed of the same heavy atom such as the carbon cage adamantane? We investigate this question using electron-ion coincidence spectroscopy and theoretical methods.
Phys. Chem. Chem. Phys., 2022,24, 28994-29003
https://doi.org/10.1039/D2CP04426A
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Site-dependent nuclear dynamics in core-excited butadiene
Auger decay from terminal carbon (left) leads to dynamic processes while Auger decay from the central carbon site in butadiene does not.
Phys. Chem. Chem. Phys., 2022,24, 28825-28830
https://doi.org/10.1039/D2CP03411E
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Photodissociation dynamics of N,N-dimethylformamide at 225 nm and 245 nm
Photolysis of N,N-dimethylformamide offers a model for cleavage of the peptide bond in proteins. Excitation from a range of molecular geometries at 225 and 245 nm primarily populates the S2 state, resulting in cleavage of the amide or N–CH3 bond.
Phys. Chem. Chem. Phys., 2022,24, 28343-28352
https://doi.org/10.1039/D2CP02662G
Two- and three-body fragmentation of multiply charged tribromomethane by ultrafast laser pulses
This article provides mechanistic insight into the two- and three-body fragmentation dynamics of CHBr3 after strong-field ionization and discusses the possible isomerization of CHBr3 to BrCHBr–Br (iso-CHBr3) prior to the fragmentation.
Phys. Chem. Chem. Phys., 2022,24, 27631-27644
https://doi.org/10.1039/D2CP03089F
Fragmentation dynamics of CH3Clq+ (q = 2,3): theory and experiment
We use advanced theoretical treatments and energetic ion collision induced fragmentation to investigate the unimolecular decomposition dynamics of CH3Clq+ (q = 2,3) ions, where both obvious bond breaking and bond rearrangement products are observed.
Phys. Chem. Chem. Phys., 2022,24, 27619-27630
https://doi.org/10.1039/D2CP02194C
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Investigating charge-up and fragmentation dynamics of oxygen molecules after interaction with strong X-ray free-electron laser pulses
The X-ray-induced charge-up and fragmentation process of a small molecule is examined in great detail by measuring the molecular-frame photoelectron interference pattern in conjunction with other observables in coincidence.
Phys. Chem. Chem. Phys., 2022,24, 27121-27127
https://doi.org/10.1039/D2CP02408J
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A new route for enantio-sensitive structure determination by photoelectron scattering on molecules in the gas phase
Combination of Coulomb explosion imaging, molecular frame diffraction imaging, and ab initio computations provide a route for enantio-sensitive structure determination.
Phys. Chem. Chem. Phys., 2022,24, 26458-26465
https://doi.org/10.1039/D2CP03090J
Dissociative ionization of the H2 molecule under a strong elliptically polarized laser field: carrier-envelope phase and orientation effect
A coupled electron–nuclear dynamical study is performed to investigate the sub-cycle dissociation and ionization of the H2 molecule in a strong 750 nm 4.5 fs elliptically polarized laser pulse.
Phys. Chem. Chem. Phys., 2022,24, 24582-24592
https://doi.org/10.1039/D2CP02292C
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X-Ray absorption spectroscopy of H3O+
We report the X-ray absorption spectra of isolated H3O+ and H2O+ cations at the O 1s edge.
Phys. Chem. Chem. Phys., 2022,24, 23119-23127
https://doi.org/10.1039/D2CP02383K
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The kinetic energy of PAH dication and trication dissociation determined by recoil-frame covariance map imaging
The kinetic energy of dissociation of polycyclic aromatic hydrocarbons is determined by application of recoil-frame covariance imaging analysis to velocity map images.
Phys. Chem. Chem. Phys., 2022,24, 23096-23105
https://doi.org/10.1039/D2CP02252D
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Disentangling sequential and concerted fragmentations of molecular polycations with covariant native frame analysis
Using covariance analysis methods, we study the fragmentation dynamics of multiply ionized 1- and 2-iodopropane. Signatures of isomer-specific nuclear motion occurring during sequential fragmentation pathways are identified.
Phys. Chem. Chem. Phys., 2022,24, 22699-22709
https://doi.org/10.1039/D2CP03029B
Fragmentation of interstellar methanol by collisions with He˙+: an experimental and computational study
A combined experimental and theoretical study demonstrates the presence of stereodynamical effects in the charge exchange reactivity of He˙+ with CH3OH, a key process in the astrochemistry of methanol.
Phys. Chem. Chem. Phys., 2022,24, 22437-22452
https://doi.org/10.1039/D2CP02458F
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Operando PEPICO unveils the catalytic fast pyrolysis mechanism of the three methoxyphenol isomers
Demethylation, demethoxylation and fulvenone ketene formation determine the reactivity of methoxyphenols over H-ZSM-5 to yield phenols, benzene and toluene. Intermediates are isomer-selectively detected utilizing threshold photoelectron spectroscopy.
Phys. Chem. Chem. Phys., 2022,24, 21786-21793
https://doi.org/10.1039/D2CP02741K
A new ratiometric switch “two-way” detects hydrazine and hypochlorite via a “dye-release” mechanism with a PBMC bioimaging study
A new ratiometric fluorescent probe (E)-2-(benzo[d]thiazol-2-yl)-3-(8-methoxyquinolin-2-yl)acrylonitrile (HQCN) was synthesised by the perfect blending of quinoline and a 2-benzothiazoleacetonitrile unit. The probe can selectively detects hydrazine and hypochlorite with two different outputs.
Phys. Chem. Chem. Phys., 2022,24, 20941-20952
https://doi.org/10.1039/D2CP02482A
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Cumulant mapping as the basis of multi-dimensional spectrometry
Cumulants are the statistical quantities that enable multi-dimensional mass spectrometry to reconstruct molecules from partially observed fragments.
Phys. Chem. Chem. Phys., 2022,24, 20776-20787
https://doi.org/10.1039/D2CP02365B
Cation binding of Li(I), Na(I) and Zn(II) to cobalt and iron sulphide clusters – electronic structure study
Non-polar solvents decrease the energy barrier of Zn–Co disulphide to persulphide isomerisation and vice versa in both cationic and reduced form.
Phys. Chem. Chem. Phys., 2022,24, 20228-20238
https://doi.org/10.1039/D2CP02415B
A modified magnetic bottle electron spectrometer for the detection of multiply charged ions in coincidence with all correlated electrons: decay pathways to Xe3+ above xenon-4d ionization threshold
New magnet design of a magnetic bottle electron spectrometer allowing the detection of multiply charged ions in coincidence with n electrons. Electrons spectra obtained without and with filtering by coincidence with Xen+ ions.
Phys. Chem. Chem. Phys., 2022,24, 20219-20227
https://doi.org/10.1039/D2CP02930H
Asymptotic behavior of the electron-atom Compton profile due to the intramolecular H-atom motion in H2
How to look at the intramolecular motion of an atom – a result of the asymptotic behavior of the electron-atom Compton profile.
Phys. Chem. Chem. Phys., 2022,24, 19716-19721
https://doi.org/10.1039/D2CP02461F
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The degree of electron itinerancy and shell closing in the core-ionized state of transition metals probed by Auger-photoelectron coincidence spectroscopy
Auger-photoelectron coincidence spectroscopy affirms and clarifies the LVV spectrum of Cu to be atomic-like, Co itinerant and Ni mixed as predicted in the Cini–Sawatzky model.
Phys. Chem. Chem. Phys., 2022,24, 19218-19222
https://doi.org/10.1039/D2CP02477B
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Multi-mass velocity map imaging study of the 805 nm strong field ionization of CF3I
Multi-mass velocity and covariance map imaging methods afford new insights into the fragmentation dynamics of multiply charged CF3IZ+ cations formed by near infrared strong field ionization.
Phys. Chem. Chem. Phys., 2022,24, 18830-18840
https://doi.org/10.1039/D2CP02449G
Electronic structure, cold ion–atom elastic collision properties and possibility of laser cooling of BeCs+ molecular ion
We highlight the spectroscopic and electronic structure of BeCs+ ion, theoretically investigating ground and low lying excited states as well as the cold ion–atom elastic collisions proprieties and laser cooling possibility.
Phys. Chem. Chem. Phys., 2022,24, 18511-18522
https://doi.org/10.1039/D2CP00808D
Coster–Kronig and super Coster–Kronig transitions from the Xe 4s core-hole state
The Coster–Kronig and super Coster–Kronig decays from the 4s core-hole state in xenon are investigated by coincidence detection of all the emitted electrons and product ions, revealing the branching ratios and the subsequent decay pathways.
Phys. Chem. Chem. Phys., 2022,24, 17535-17541
https://doi.org/10.1039/D2CP02149H
Photoelectron spectroscopy of cryogenically cooled NiO2−via slow photoelectron velocity-map imaging
High-resolution anion photoelectron spectra of cryogenically cooled NiO2− anions, obtained using slow photoelectron velocity-map imaging (cryo-SEVI), are presented in tandem with coupled cluster electronic structure calculations including relativistic effects.
Phys. Chem. Chem. Phys., 2022,24, 17496-17503
https://doi.org/10.1039/D2CP02396B
Cl-Initiated oxidation of methacrolein under NOx-free conditions studied by VUV photoionization mass spectrometry
Cl-initiated oxidation of methacrolein (MACR) under NOx-free conditions is investigated by using VUV photoionization mass spectrometry complemented by high-level theoretical calculations, and its detailed reaction mechanism is provided.
Phys. Chem. Chem. Phys., 2022,24, 17471-17478
https://doi.org/10.1039/D2CP02101C
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Coincidence ion pair production (cipp) spectroscopy of diiodine
Coincidence ion pair production (I+ + I−) (cipp) spectra of I2 were recorded in a double imaging coincidence experiment in the one-photon excitation region of 71 600–74 000 cm−1.
Phys. Chem. Chem. Phys., 2022,24, 17569-17576
https://doi.org/10.1039/D2CP01684B
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Photostability of the deprotonated forms of the UV filters homosalate and octyl salicylate: molecular dissociation versus electron detachment following UV excitation
Laser photodissociation of deprotonated salicylates reveals that electron detachment outcompetes molecular dissociation following photoexcitation due to the locations of the minimum energy crossing points on the excited state surfaces.
Phys. Chem. Chem. Phys., 2022,24, 17068-17076
https://doi.org/10.1039/D2CP01612E
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Bimolecular reactions of CH2CN2+ with Ar, N2 and CO: reactivity and dynamics
Reactions between CH2CN2+ and Ar, N2 and CO involve competition between collision-induced dissociation, proton transfer and electron transfer. The experiments reveal that CH2CN2+ explores several geometries, a conclusion supported by calculations.
Phys. Chem. Chem. Phys., 2022,24, 15824-15839
https://doi.org/10.1039/D2CP01523D
Auger electron spectroscopy of fulminic acid, HCNO: an experimental and theoretical study
Experimental Auger electron spectra of C, N, and O 1s ionized and excited HCNO are compared with theoretical counterparts. A simple minimal-basis LCAO approach provides reliable estimates for the significantly different Auger transition rates.
Phys. Chem. Chem. Phys., 2022,24, 15217-15229
https://doi.org/10.1039/D2CP02104H
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Efficient neutralization of core ionized species in an aqueous environment
Fragmentation dynamics of argon–water heteroclusters upon high energy electron irradiation were monitored with Auger electron–ion–ion coincidence spectroscopy, providing selectivity to the ionization site and the electronic decay process.
Phys. Chem. Chem. Phys., 2022,24, 11646-11653
https://doi.org/10.1039/D2CP01178F
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Predicting Coulomb explosion fragment angular distributions using molecular ground-state vibrational motion
The outcomes of laser-induced Coulomb explosions can be predicted and matched to experiments using the computed vibrational motion of a target molecule.
Phys. Chem. Chem. Phys., 2022,24, 11636-11645
https://doi.org/10.1039/D2CP01114J
Accounting for molecular flexibility in photoionization: case of tert-butyl hydroperoxide
We use synchrotron-based VUV single photon ionization and advanced theoretical simulations to unravelling the dissociative ionization of tert-butyl hydroperoxide where special treatment is undertaken because of the flexibility of this molecule.
Phys. Chem. Chem. Phys., 2022,24, 10826-10837
https://doi.org/10.1039/D2CP00929C
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Bimolecular reactions of S2+ with Ar, H2 and N2: reactivity and dynamics
The bimolecular reactivity and reaction dynamics following collisions of S2+ with Ar, H2 and N2 are investigated. The reactivity is dominated by electron transfer reactions, but the formation of SN+ is also detected following S2+ collisions with N2.
Phys. Chem. Chem. Phys., 2022,24, 8113-8128
https://doi.org/10.1039/D1CP05397C
Probing the electronic structure and spectroscopy of pyrrolyl and imidazolyl radicals using high-resolution photoelectron imaging of cryogenically cooled anions
Photodetachment spectroscopy and high-resolution photoelectron imaging of cryogenically cooled pyrrolide and imidazolide anions are used to probe pyrrolyl and imidazolyl radicals.
Phys. Chem. Chem. Phys., 2022,24, 6505-6514
https://doi.org/10.1039/D2CP00189F
About this collection
The focus of this Festschrift themed collection is the chemical physics and physical chemistry associated with ionisation and the properties of ions in honour of Professor John Eland’s 80th birthday. Over the past 40 years the developments in experimental and theoretical techniques, driven in part by the availability of new technologies (position sensitive detection, synchrotron radiation, lasers, computer power etc.), have provided a step-change in our understanding of the physics and chemistry associated with ionisation, and the consequences of ionisation in diverse media such as astrophysics, biology and chemistry. This progress has been driven by fruitful collaborations between experimentalists and theoreticians to disentangle the complex spectral features and phenomena occurring when atoms, molecules and clusters are ionised.
Guest Edited by: Raimund Feifel (Univ Gothenburg), Majdi Hochlaf (Université Gustave Eiffel), Stephen Price (UCL)