Themed collection Molecular Dynamics in the Gas Phase

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Editorial

Molecular dynamics in the gas phase

This themed collection includes a collection of articles on molecular dynamics in the gas phase.

Graphical abstract: Molecular dynamics in the gas phase
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Perspective

Interaction of low-energy electrons with radiosensitizers

We review the progress in low-energy electron collisions with molecular systems relevant to developing new chemo-radiotherapies and provide an experimentalist's perspective of the field.

Graphical abstract: Interaction of low-energy electrons with radiosensitizers
From the themed collection: 2024 PCCP Reviews
Perspective

Unraveling the ultrafast dynamics of thermal-energy chemical reactions

We discuss how one can initiate, image, and disentangle the ultrafast elementary steps of thermal-energy chemical dynamics, building on advances in controlling molecules, producing ultrashort mid-infrared pulses, and frontier imaging techniques.

Graphical abstract: Unraveling the ultrafast dynamics of thermal-energy chemical reactions
From the themed collection: 2024 PCCP Reviews
Open Access Review Article

Addressing electronic and dynamical evolution of molecules and molecular clusters: DFTB simulations of energy relaxation in polycyclic aromatic hydrocarbons

We present a review of the capabilities of the density functional based Tight Binding (DFTB) scheme to address the electronic relaxation and dynamical evolution of molecules and molecular clusters following energy deposition via either collision or photoabsorption.

Graphical abstract: Addressing electronic and dynamical evolution of molecules and molecular clusters: DFTB simulations of energy relaxation in polycyclic aromatic hydrocarbons
From the themed collection: 2024 PCCP Reviews
Review Article

Current stage and future development of Belgrade collisional and radiative databases/datasets of importance for molecular dynamics

Atomic and molecular (A&M) databases that contain information about species, their identities and radiative/collisional processes are essential and helpful tools that are utilized in many fields of physics, chemistry, and chem/phys-informatics.

Graphical abstract: Current stage and future development of Belgrade collisional and radiative databases/datasets of importance for molecular dynamics
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Time-resolved photoelectron diffraction imaging of methanol photodissociation involving molecular hydrogen ejection

We explore time- and momentum-resolved photoelectron diffraction imaging (TMR-PED) to visualize hydrogen dynamics during methanol dication dissociation. Our approach allows real-time tracking of hydrogen migration and molecular fragmentation.

Graphical abstract: Time-resolved photoelectron diffraction imaging of methanol photodissociation involving molecular hydrogen ejection
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Bond breaking and making in mixed clusters of fullerene and coronene molecules induced by keV-ion impact

Bond-forming reactions induced in mixed clusters of coronene and C60 by energetic impact of argon ions are modeled using molecular dynamics simulations. A wide range of reaction products and growth mechanisms are identified.

Graphical abstract: Bond breaking and making in mixed clusters of fullerene and coronene molecules induced by keV-ion impact
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

Ultrafast dynamics of fluorene initiated by highly intense laser fields

We present an investigation of the ultrafast dynamics of the polycyclic aromatic hydrocarbon fluorene initiated by an intense femtosecond near-infrared laser pulse (810 nm) and probed by a weak visible pulse (405 nm).

Graphical abstract: Ultrafast dynamics of fluorene initiated by highly intense laser fields
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

Near-infrared absorption and radiative cooling of naphthalene dimers (C10H8)2

Time-dependent blue shift of action spectra in storage rings are used to determine the radiative cooling rate of naphthalene dimer cations, (C10H8)2+. DFTB-EXCI and Monte-Carlo models are successful in reproducing infrared cooling temporal evolution.

Graphical abstract: Near-infrared absorption and radiative cooling of naphthalene dimers (C10H8)2
From the themed collection: 2024 PCCP HOT Articles
Paper

Reactive collisions between electrons and BeH+ above dissociation threshold

Previous studies of dissociative recombination and vibrational excitation of BeH+ are extended to high collision energy, taking into account vibrational continua -dissociative excitation-and several Rydberg series of dissociative states of BeH+.

Graphical abstract: Reactive collisions between electrons and BeH+ above dissociation threshold
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

Fragmentation dynamics of the doubly charged aniline: the source of kinetically excited CnH3+ ions

This work is an attempt to decipher if an aniline dication can isomerize to a picoline dication in a given astrochemical environment and if the dissociation of such dications could be a source of kinetically hot fragment ions.

Graphical abstract: Fragmentation dynamics of the doubly charged aniline: the source of kinetically excited CnH3+ ions
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Vibrational and electronic spectra of protonated vanillin: exploring protonation sites and isomerisation

Photofragmentation spectra of protonated vanillin were recorded in the 3000–3700 cm−1 and 225–460 nm ranges, using room temperature infrared multiphoton dissociation and cryogenic ultraviolet photodissociation spectroscopies, respectively.

Graphical abstract: Vibrational and electronic spectra of protonated vanillin: exploring protonation sites and isomerisation
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Deconvolution of the X-ray absorption spectrum of trans-1,3-butadiene with resonant Auger spectroscopy

2D Resonant Auger maps showing the site-specific excitations in butadiene.

Graphical abstract: Deconvolution of the X-ray absorption spectrum of trans-1,3-butadiene with resonant Auger spectroscopy
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Infrared bands of neutral gas-phase carbon clusters in a broad spectral range

The gas-phase infrared spectra of neutral carbon clusters are measured in a wide spectral range.

Graphical abstract: Infrared bands of neutral gas-phase carbon clusters in a broad spectral range
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Real-time dynamics of vibronic wavepackets within Rydberg and ion-pair states of molecular iodine

Real-time dynamics of vibrationally and electronically excited I2 molecules has been investigated experimentally using the pump–probe technique.

Graphical abstract: Real-time dynamics of vibronic wavepackets within Rydberg and ion-pair states of molecular iodine
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Coincidence measurements of photodouble ionization of benzene and thiophene

Equal energy sharing PEPECO measurements at 10 and 20 eV yielded photodouble ionization triple-differential cross sections for C6H6 and C5H5S, which were characterized by a new multi-Gaussian fit method based on He to allow a molecular comparison.

Graphical abstract: Coincidence measurements of photodouble ionization of benzene and thiophene
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

Theoretical dynamics studies of the CH3 + HBr → CH4 + Br reaction: effects of isotope substitution and vibrational excitation of CH3

The rate coefficient for two deuterium substituted isotopologues of reaction CH3 + HBr → CH4 + Br has been determined using the quasiclassical trajectory (QCT) method.

Graphical abstract: Theoretical dynamics studies of the CH3 + HBr → CH4 + Br reaction: effects of isotope substitution and vibrational excitation of CH3
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Coincidence mass spectrometry study of double ionization of pyrene by 70 eV electron impact

Double ionization results in a number of prominent fragmentations producing two singly-ionized fragments with kinetic energies of up to a few eV.

Graphical abstract: Coincidence mass spectrometry study of double ionization of pyrene by 70 eV electron impact
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

Fragmentation of 5-fluorouridine induced by low energy (< 12 eV) electrons: insights into the radiosensitization of DNA

5-Fluorouracil is now routinely used in chemo- and radiotherapy. When incorporated into DNA, 5FU is bound to the sugar backbone to form 5FUrd, enhancing damage in radiation therapy.

Graphical abstract: Fragmentation of 5-fluorouridine induced by low energy (< 12 eV) electrons: insights into the radiosensitization of DNA
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Unexpected and delayed fragmentation dynamics of the organometallic ferrocene induced by ion-collision

Combined experiment/theory study on ionized ferrocene molecules. We found that, due to the population of a specific long-lived excited state, charge screening effects from the iron atom and delayed fragmentations occur leading to unexpected dynamics.

Graphical abstract: Unexpected and delayed fragmentation dynamics of the organometallic ferrocene induced by ion-collision
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Ionic fragmentation products of benzonitrile as important intermediates in the growth of polycyclic aromatic hydrocarbons

In various astronomical environments, an interplay of bottom-up growth and top-down destruction processes takes place. To unravel this, ionic fragments of benzonitrile are used as reactants for low-temperature ion-molecule reactions with acetylene.

Graphical abstract: Ionic fragmentation products of benzonitrile as important intermediates in the growth of polycyclic aromatic hydrocarbons
From the themed collection: 2024 PCCP HOT Articles
Paper

Formation of negative ions from cobalt tricarbonyl nitrosyl Co(CO)3NO clusters

Electron attachment to Co(CO)3NO clusters in argon, dissociative attachment via CO and/or NO ligand losses, neutral dissociations and N[double bond, length as m-dash]O ligand dissociation.

Graphical abstract: Formation of negative ions from cobalt tricarbonyl nitrosyl Co(CO)3NO clusters
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Coherent state switching using vibrational polaritons in an asymmetric double-well potential

The quantum dynamics of vibrational polaritons arising from the interaction of a bistable molecule with the quantized mode of a microcavity is investigated using an asymmetric double-well potential as a simplified model of a reactive molecule.

Graphical abstract: Coherent state switching using vibrational polaritons in an asymmetric double-well potential
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

A kernel-based machine learning potential and quantum vibrational state analysis of the cationic Ar hydride (Ar2H+)

A general flowchart for building up kernel-based machine-learning PES models.

Graphical abstract: A kernel-based machine learning potential and quantum vibrational state analysis of the cationic Ar hydride (Ar2H+)
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Dynamical effects on the O(3P) + D2 reaction and its impact on the Λ-doublet population

The O(3P) + D2 reaction takes place on two potential energy surfaces of symmetry 3A′ and 3A′′. Based on the shape of the PESs, the 3A′′ should always be more reactive. However, 3A′ is more reactive for energies around the classical barrier.

Graphical abstract: Dynamical effects on the O(3P) + D2 reaction and its impact on the Λ-doublet population
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Soft X-ray absorption and fragmentation of tin-oxo cage photoresists

K-edge photoexcitation of n-butyltin-oxo cage photoresist cores leads to (multiple) ionization and butyl group loss.

Graphical abstract: Soft X-ray absorption and fragmentation of tin-oxo cage photoresists
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Diversity of protonated mixed pyrene–water clusters investigated by collision induced dissociation

Protonated mixed pyrene–water clusters, (Py)m(H2O)n H+, where m = [1–3] and n = [1–10], are generated using a cryogenic molecular cluster source. Collision induced dissociation is employed to explore the proton localisation in these systems.

Graphical abstract: Diversity of protonated mixed pyrene–water clusters investigated by collision induced dissociation
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Dissociative electron attachment to carbon tetrachloride probed by velocity map imaging

Bond-breaking in CCl4via dissociative electron attachment (DEA) has been studied using a velocity map imaging (VMI) spectrometer.

Graphical abstract: Dissociative electron attachment to carbon tetrachloride probed by velocity map imaging
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

Dynamics of dissociative electron attachment to aliphatic thiols

Dissociative electron attachment shows functional group-dependent site selectivity in H ion channels in aliphatic thiols. It also results in energetic S ions by a sequential dissociation, a reaction applicable to thiol-containing atmospheres.

Graphical abstract: Dynamics of dissociative electron attachment to aliphatic thiols
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Electron-triggered processes in halogenated carboxylates: dissociation pathways in CF3COCl and its clusters

Bond breaking and making by fast and slow electrons in the trifluoroacetyl chloride molecule and its clusters is revealed.

Graphical abstract: Electron-triggered processes in halogenated carboxylates: dissociation pathways in CF3COCl and its clusters
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Mid-infrared spectroscopy of 1-cyanonaphthalene cation for astrochemical consideration

We present the low temperature gas-phase vibrational spectrum of ionised 1-cyanonaphthalene (1-CNN+) in the mid-infrared region.

Graphical abstract: Mid-infrared spectroscopy of 1-cyanonaphthalene cation for astrochemical consideration
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Effect of temperature on the gas-phase reaction of CH3CN with OH radicals: experimental (T = 11.7–177.5 K) and computational (T = 10–400 K) kinetic study

Acetonitrile (CH3CN) is present in the interstellar medium (ISM) in a variety of environments.

Graphical abstract: Effect of temperature on the gas-phase reaction of CH3CN with OH radicals: experimental (T = 11.7–177.5 K) and computational (T = 10–400 K) kinetic study
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

On the multiphoton ionisation photoelectron spectra of phenol

The mulitphoton ionisation spectra of phenol from S0 to D0 and D1via S1 and S2 are characterised by quantum dynamics simulations including the laser pulse explicitely showing direct and indirect photo-ionisation channels.

Graphical abstract: On the multiphoton ionisation photoelectron spectra of phenol
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

Stimulated radiative association of sodium and chlorine atoms and their ions in a coupled channel treatment

Formation of NaCl by radiative association is studied by non-adiabatic dynamics at background temperatures ranging up to 50 000 K.

Graphical abstract: Stimulated radiative association of sodium and chlorine atoms and their ions in a coupled channel treatment
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

Tracking carbon dioxide adsorbate intramolecular dynamics in pure silica zeolite Silicalite-1 by in situ Raman scattering

Dense carbon dioxide phases, confined in the micropores of a pure siliceous zeolite Silicalite-1, are identified and characterised with the use of in situ Raman scattering, by monitoring the dynamics of the corresponding Fermi resonance.

Graphical abstract: Tracking carbon dioxide adsorbate intramolecular dynamics in pure silica zeolite Silicalite-1 by in situ Raman scattering
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

A single resonance Regge pole dominates the forward-angle scattering of the state-to-state F + H2 → FH + H reaction at Etrans = 62.09 meV

The aim of the present paper is to bring clarity, through simplicity, to the important and long-standing problem: does resonance contribute to the forward-angle scattering of the F + H2 reaction?

Graphical abstract: A single resonance Regge pole dominates the forward-angle scattering of the state-to-state F + H2 → FH + H reaction at Etrans = 62.09 meV
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Structure and dynamics of 3′-aminoacetophenone and 4′-aminoacetophenone from rotational spectroscopy

Molecules are flexible objects. Despite the rigidity of the phenyl ring, aminoacetophenones in the gas phase are prototype systems suitable for the study of several internal motions: acetyl torsion, methyl internal rotation and amine roto-inversion.

Graphical abstract: Structure and dynamics of 3′-aminoacetophenone and 4′-aminoacetophenone from rotational spectroscopy
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Probing the conformational dynamics of an Ago–RNA complex in water/methanol solution

Argonaute (Ago) proteins mediate target recognition guiding miRNA to bind complementary mRNA primarily in the seed region.

Graphical abstract: Probing the conformational dynamics of an Ago–RNA complex in water/methanol solution
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Mutual neutralization in collisions of Li+ with CN

The mutual neutralization reaction in collisions of Li+ with CN is a promising candidate for rigorous multi-dimensional ab initio studies of atom-molecule charge transfer processes.

Graphical abstract: Mutual neutralization in collisions of Li+ with CN−
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Benchmarking non-adiabatic quantum dynamics using the molecular Tully models

The on-the-fly direct dynamics variational multi-configuration Gaussian (DD-vMCG) method is validated using the Ibele–Curchod model molecular systems: ethene, DMABN and fulvene.

Graphical abstract: Benchmarking non-adiabatic quantum dynamics using the molecular Tully models
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Analysing the stability of He-filled hydrates: how many He atoms fit in the sII crystal?

Multioccupancy and stability of He@sII clathrate hydrates from first-principles computations.

Graphical abstract: Analysing the stability of He-filled hydrates: how many He atoms fit in the sII crystal?
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

Delayed photodissociation of the tin cluster Sn22

The delayed photodecay of tin clusters Sn22 shows a single dissociation pathway by break-off of neutral Sn7. The distribution of decay constants is translated into an energy distribution, deriving the ensemble temperature and dissociation energy.

Graphical abstract: Delayed photodissociation of the tin cluster Sn22−
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

Investigating theoretical and experimental cross sections for elastic electron scattering from isoflurane

Absolute differential cross section for elastic electron scattering from the isoflurane molecule, both experiment and theory, at an incident electron energy of 100 eV. A significant match between the two is evident.

Graphical abstract: Investigating theoretical and experimental cross sections for elastic electron scattering from isoflurane
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Heavy element incorporation in nitroimidazole radiosensitizers: molecular-level insights into fragmentation dynamics

The present study investigates the photofragmentation behavior of iodine-enhanced nitroimidazole-based radiosensitizer model compounds in their protonated form using near-edge X-ray absorption mass spectrometry and quantum mechanical calculations.

Graphical abstract: Heavy element incorporation in nitroimidazole radiosensitizers: molecular-level insights into fragmentation dynamics
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Coronene: a model for ultrafast dynamics in graphene nanoflakes and PAHs

Quantum wavepackets are propagated on the excited states of coronene and circumcoronene in the UV-VIS range to study their time evolution. In the figure, the simulated absorption spectra of both systems over the cathedral of the city of Salamanca.

Graphical abstract: Coronene: a model for ultrafast dynamics in graphene nanoflakes and PAHs
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Photodissociation of permanganate (MnO4) produces the manganese dioxide anion (MnO2) in an excited triplet state

Photodissociation of permanganate near λ = 500 nm produces electronically excited MnO2, suggesting a ground state dissociation mechanism.

Graphical abstract: Photodissociation of permanganate (MnO4−) produces the manganese dioxide anion (MnO2−) in an excited triplet state
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

Excited-state dynamics and fluorescence lifetime of cryogenically cooled green fluorescent protein chromophore anions

The intrinsic fluorescence lifetime and excited state barrier of the green fluorescent protein (GFP) model chromophore HBDI anion are found in the gas-phase by fs-pump pulse measurements.

Graphical abstract: Excited-state dynamics and fluorescence lifetime of cryogenically cooled green fluorescent protein chromophore anions
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

Cryogenic fluorescence spectroscopy of oxazine ions isolated in vacuo

Fluorescence-excitation spectra and dispersed fluorescence spectra of gaseous oxazines at 100 K. Combining vibrationally resolved spectra with TD-DFT calculations enable assignment of important vibrations that couple with the electronic transition.

Graphical abstract: Cryogenic fluorescence spectroscopy of oxazine ions isolated in vacuo
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

Two-body dissociation of isoxazole following double photoionization – an experimental PEPIPICO and theoretical DFT and MP2 study

Double photoionization of isoxazole molecules leads to hitherto unexplored photodissociation mechanisms and provides deeper insight into the photophysics of five-membered heterocyclic molecules containing two heteroatoms.

Graphical abstract: Two-body dissociation of isoxazole following double photoionization – an experimental PEPIPICO and theoretical DFT and MP2 study
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

Fragmentation channels of non-fullerene cationic carbon clusters

The unimolecular fragmentation channels of highly excited cationic carbon clusters have been measured with a time-of-flight mass spectrometer after photofragmentation.

Graphical abstract: Fragmentation channels of non-fullerene cationic carbon clusters
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

Nonadiabatic molecular dynamics simulations for ultrafast photo-induced ring-opening and isomerization reactions of 2,2-diphenyl-2H-chromene

Potential energy surface profiles for ground state and the first excited-state of 2,2-diphenyl-2H-chromene (DPC) including two conical intersections that govern the ring-opening and photoisomerization reaction dynamics of the DPC system.

Graphical abstract: Nonadiabatic molecular dynamics simulations for ultrafast photo-induced ring-opening and isomerization reactions of 2,2-diphenyl-2H-chromene
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Collision-induced state-changing rate coefficients for cyanogen backbones NCN 3Σ and CNN 3Σ in astrophysical environments

We report quantum calculations involving the dynamics of rotational energy-transfer processes, by collision with He atoms in, of molecular species which share the presence of the CN backbone considered of importance in interstellar environments.

Graphical abstract: Collision-induced state-changing rate coefficients for cyanogen backbones NCN 3Σ− and CNN 3Σ− in astrophysical environments
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

High-order harmonic generation by aligned homonuclear diatomic cations

We introduce the theory of high-order harmonic generation by homonuclear diatomic cations. The elliptically polarised harmonics can be produced using the orthogonal two-colour field and the cations whose molecular orbital does not have nodal planes.

Graphical abstract: High-order harmonic generation by aligned homonuclear diatomic cations
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

Ionizing radiation induces cross-linking of two noncovalently bound collagen mimetic peptide triple helices in the absence of a molecular environment

We show experimental evidence that ionizing radiation is able to cross-link two collagen mimetic peptide triple helices in the gas phase, challenging the previously proposed water-mediated collagen cross-linking mechanism.

Graphical abstract: Ionizing radiation induces cross-linking of two noncovalently bound collagen mimetic peptide triple helices in the absence of a molecular environment
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Potential energy surfaces for singlet and triplet states of the LiH2+ system and quasi-classical trajectory cross sections for H + LiH+ and H+ + LiH

The lowest six potential energy surfaces of LiH2+ were obtained (ic-MRCI-F12 level), where four of them were studied for the first time. Using the quasiclassical trajectory method cross sections were obtained for all the reaction channels.

Graphical abstract: Potential energy surfaces for singlet and triplet states of the LiH2+ system and quasi-classical trajectory cross sections for H + LiH+ and H+ + LiH
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

Dynamical and electronic properties of anion-pillared metal–organic frameworks for natural gas separation

The increasing demand for natural gas as a clean energy source has emphasized the need for efficient gas separation technologies.

Graphical abstract: Dynamical and electronic properties of anion-pillared metal–organic frameworks for natural gas separation
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Formation of H3O+ and OH by CO2 and N2O trace gases in the atmospheric environment

This study found that CO2 and N2O catalyze a fast production of H3O+ and OH, the main atmospheric oxidant. Theoretical calculations showed that CO2 and N2O are reformed into excited vibrational levels, quenched by collisions in microseconds.

Graphical abstract: Formation of H3O+ and OH by CO2 and N2O trace gases in the atmospheric environment
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Mapping the electronic transitions of protonation sites in peptides using soft X-ray action spectroscopy

Near-edge X-ray absorption mass spectrometry (NEXAMS) around the N and O K-edges was employed ongas-phase peptides to probe the electronic transitions related totheir protonation sites, namely at basic side chains, the N-terminus and the amide oxygen.

Graphical abstract: Mapping the electronic transitions of protonation sites in peptides using soft X-ray action spectroscopy
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Solvation of cationic copper clusters in molecular hydrogen

We underscore a solid agreement between experimental and computational studies on solvation of pristine/protonated Cun+ (n = 1–2) in H2. For instance, with n = 1, the initial shell comprises four covalently bound H2; subsequent ones are non-covalent.

Graphical abstract: Solvation of cationic copper clusters in molecular hydrogen
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

Simultaneous electrostatic trapping of merged cation & anion beams

Simultaneous trapping of merged cation and anion beams in the HEIBT paves the way for controlled MN of molecular and cluster ions.

Graphical abstract: Simultaneous electrostatic trapping of merged cation & anion beams
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Interatomic Coulombic decay in small helium clusters

We experimentally and theoretically investigate interatomic Coulombic decay in small helium clusters. The electronic and nuclear dynamics for these systems are studied in detail using the energy distributions of the ionic fragments.

Graphical abstract: Interatomic Coulombic decay in small helium clusters
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

Electron ionization induced fragmentation pathways of trichloroanisole

This work probes electron-driven ionization of TCA. New fragment ions are identified by mass spectrometry and experimental appearance energies show excellent agreement with calculated threshold energies for the most significant pathways.

Graphical abstract: Electron ionization induced fragmentation pathways of trichloroanisole
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

Velocity map imaging with no spherical aberrations

An analytical derivation for achieving velocity map imaging (VMI) with no spherical aberations is described. Simulations show how this method can be used for operating the CSR-ReMi in a VMI mode with an extremely large source volume.

Graphical abstract: Velocity map imaging with no spherical aberrations
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

H2+ and OH+ reactivity versus furan: experimental low energy absolute cross sections for modeling radiation damage

This work highlights the importance of the secondary processes at low energies in the radiation damage due to their very large cross sections, and it aims to provide benchmark data for the development of suitable models.

Graphical abstract: H2O˙+ and OH+ reactivity versus furan: experimental low energy absolute cross sections for modeling radiation damage
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

Secondary ionization of pyrimidine nucleobases and their microhydrated derivatives in helium nanodroplets

Radiation damage in a biological system is studied by secondary ionization of dopant clusters in helium nanodroplets following excitation or ionization of the droplet matrix.

Graphical abstract: Secondary ionization of pyrimidine nucleobases and their microhydrated derivatives in helium nanodroplets
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Alkylated green fluorescent protein chromophores: dynamics in the gas phase and in aqueous solution

The excited state dynamics of four derivatives of the green fluorescent protein chromophore are investigated in the gas phase using time-resolved photoelectron spectroscopy and in water femtosecond fluorescence upconversion.

Graphical abstract: Alkylated green fluorescent protein chromophores: dynamics in the gas phase and in aqueous solution
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

The impact of non-adiabatic effects on reaction dynamics: a study based on the adiabatic and non-adiabatic potential energy surfaces of CaH2+

The crossover point is precisely situated within the potential well of the first excited state of the CaH2+ system, causing the majority of intermediates within the well to return back to the reactant channel.

Graphical abstract: The impact of non-adiabatic effects on reaction dynamics: a study based on the adiabatic and non-adiabatic potential energy surfaces of CaH2+
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Does HNO3 dissociate on gas-phase ice nanoparticles?

Experiments with ice nanoparticles in molecular beams show that individual nitric acid molecules do not fully dissociate.

Graphical abstract: Does HNO3 dissociate on gas-phase ice nanoparticles?
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Gas-phase formation of glycolonitrile in the interstellar medium

The gas-phase reaction between hydroxyl radicals with ketenimine, resulting in the formation of glycolonitrile, exhibits remarkable efficiency in the interstellar medium conditions.

Graphical abstract: Gas-phase formation of glycolonitrile in the interstellar medium
From the themed collection: Molecular Dynamics in the Gas Phase
Open Access Paper

Protomers of the green and cyan fluorescent protein chromophores investigated using action spectroscopy

The photophysics of biochromophore ions often depends on the isomeric or protomeric distribution, yet this distribution, and the individual isomer contributions to an action spectrum, can be difficult to quantify.

Graphical abstract: Protomers of the green and cyan fluorescent protein chromophores investigated using action spectroscopy
From the themed collection: Molecular Dynamics in the Gas Phase
81 items - Showing page 1 of 2

About this collection

This themed collection is devoted to the recent experimental and theoretical advances that aim to understand the connection between the initial energy transfer in interactions between isolated molecules or clusters and photons, electrons, or heavy particles (ions, atoms, molecules), and the related molecular dynamics on timescales spanning more than twenty orders of magnitude - from attoseconds to minutes and beyond. This new knowledge is important for fundamental atomic and molecular physics, chemical physics and physical chemistry, and for a broad range of applications in e.g. astrophysics and -chemistry, atmospheric science, radiotherapy and radiation damage on the nanoscale.

With some exceptions, these publications are based upon work from COST Action CA18212 - Molecular Dynamics in the GAS phase (MD-GAS), supported by COST (European Cooperation in Science and Technology).

Guest Edited by: Henning Zettergren (Stockholm University) and Alicja Domaracka (CNRS-CIMAP).

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