Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 27th March 2019 from 11:00 AM to 1:00 PM (GMT).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.

Themed collection Photodissociation and reaction dynamics

58 items
Perspective

Photoinduced C–H bond fission in prototypical organic molecules and radicals

We survey and assess current knowledge regarding the primary photochemistry of hydrocarbon molecules and radicals.

Graphical abstract: Photoinduced C–H bond fission in prototypical organic molecules and radicals
From the themed collection: Photodissociation and reaction dynamics
Communication

Probing ultrafast dynamics during and after passing through conical intersections

Time-resolved photoelectron spectroscopy using vacuum-UV probe pulses enables observing ultrafast dynamics during and after passing through conical intersections.

Graphical abstract: Probing ultrafast dynamics during and after passing through conical intersections
From the themed collection: Photodissociation and reaction dynamics
Paper

Field modified spin–orbit potential curves of IBr. Preliminary dynamical results

We revisit the seminal work on the control of IBr photodissociation using a strong non-resonant IR pulse, calculating the full 36-state manifold of spin–orbit coupled states. Preliminary results on the eld-driven IBr dissociation dynamics are presented.

Graphical abstract: Field modified spin–orbit potential curves of IBr. Preliminary dynamical results
From the themed collection: Photodissociation and reaction dynamics
Accepted Manuscript - Paper

Energy- and Conformer-Dependent Excited-State Relaxation of an E/Z Photoswitchable Thienyl-Ethene

From the themed collection: Photodissociation and reaction dynamics
Paper

Exploring Norrish type I and type II reactions: an ab initio mechanistic study highlighting singlet-state mediated chemistry

Norrish reactions are important photo-induced reactions in mainstream organic chemistry and are implicated in many industrially and biologically relevant processes and in the processing of carbonyl molecules in the atmosphere.

Graphical abstract: Exploring Norrish type I and type II reactions: an ab initio mechanistic study highlighting singlet-state mediated chemistry
From the themed collection: Photodissociation and reaction dynamics
Paper

Exploring ultraviolet photoinduced charge-transfer dynamics in a model dinucleotide of guanine and thymine

We unequivocally demonstrate that the Franck–Condon excited states of 2′-deoxyguanosine 3′-monophospate 5′-thymidine are significantly delocalised across both nucleobases, and mediate ultrafast exciplex product formation.

Graphical abstract: Exploring ultraviolet photoinduced charge-transfer dynamics in a model dinucleotide of guanine and thymine
From the themed collection: Photodissociation and reaction dynamics
Paper

Competition between folded and extended structures of alanylalanine (Ala-Ala) in a molecular beam

Structural analysis of the neutral dipeptide Ala-Ala by action spectroscopy using IRMPD-VUV spectroscopy reveals predominance of extended structure.

Graphical abstract: Competition between folded and extended structures of alanylalanine (Ala-Ala) in a molecular beam
From the themed collection: Photodissociation and reaction dynamics
Open Access Paper

New insights into the dissociation dynamics of methylated anilines

Combined time-resolved photoelectron spectroscopy and photofragment imaging supports a possible valence-to-Rydberg decay mechanism in methylated anilines.

Graphical abstract: New insights into the dissociation dynamics of methylated anilines
From the themed collection: Photodissociation and reaction dynamics
Paper

Mode-specific excited-state dynamics of N-methylpyrrole

A picosecond time-resolved dynamics study unravels the photo-physical properties of N-methylpyrrole in excited-states in a mode-specific way.

Graphical abstract: Mode-specific excited-state dynamics of N-methylpyrrole
From the themed collection: Photodissociation and reaction dynamics
Paper

On the formation and the isomer specific detection of methylacetylene (CH3CCH), propene (CH3CHCH2), cyclopropane (c-C3H6), vinylacetylene (CH2CHCCH), and 1,3-butadiene (CH2CHCHCH2) from interstellar methane ice analogues

The isomer specific detection of complex hydrocarbons from irradiated methane ice plus their yields and formation routes have been elucidated.

Graphical abstract: On the formation and the isomer specific detection of methylacetylene (CH3CCH), propene (CH3CHCH2), cyclopropane (c-C3H6), vinylacetylene (CH2CHCCH), and 1,3-butadiene (CH2CHCHCH2) from interstellar methane ice analogues
From the themed collection: Photodissociation and reaction dynamics
Paper

Ultrafast electronic relaxations from the S3 state of pyrene

The ultrafast relaxation occurring in pyrene upon excitation at 4.68 eV was studied in a supersonic gas-jet fs pump–probe experiment.

Graphical abstract: Ultrafast electronic relaxations from the S3 state of pyrene
From the themed collection: Photodissociation and reaction dynamics
Paper

Rotational dependence of the branching ratios and fragment angular distributions for the photodissociation of 12C16O in the Rydberg 4p(2) and 5p(0) complex region (92.84–93.37 nm)

Various patterns of rotational dependence for the photodissociation branching ratios and irregular angular distributions of the photofragments have been observed.

Graphical abstract: Rotational dependence of the branching ratios and fragment angular distributions for the photodissociation of 12C16O in the Rydberg 4p(2) and 5p(0) complex region (92.84–93.37 nm)
From the themed collection: Photodissociation and reaction dynamics
Paper

The effect of CO rotation from shaped pulse polarization on reactions that form C2

The effect of CO rotational energy on bimolecular reactions to form electronically excited C2 is reported here.

Graphical abstract: The effect of CO rotation from shaped pulse polarization on reactions that form C2
From the themed collection: Photodissociation and reaction dynamics
Paper

Understanding CO oxidation on the Pt(111) surface based on a reaction route network

Kinetic analysis by the rate constant matrix contraction on the reaction route network of CO oxidation on the Pt(111) surface obtained by the artificial force induced reaction reveals the impact of entropic contributions arising from a variety of local minima and transition states.

Graphical abstract: Understanding CO oxidation on the Pt(111) surface based on a reaction route network
From the themed collection: Photodissociation and reaction dynamics
Paper

Catalytic dissociation of tris(dimethylamino)silane on hot tungsten and tantalum filament surfaces

Tris(dimethylamino)silane catalytically dissociates on W and Ta surfaces to form ˙CH3 and H3C–N[double bond, length as m-dash]CH2, favored at low and high temperatures, respectively.

Graphical abstract: Catalytic dissociation of tris(dimethylamino)silane on hot tungsten and tantalum filament surfaces
From the themed collection: Photodissociation and reaction dynamics
Open Access Paper

The role of symmetric functionalisation on photoisomerisation of a UV commercial chemical filter

Photoisomerisation has been shown to be an efficient excited-state relaxation mechanism for a variety of nature-based and artificial-based molecular systems.

Graphical abstract: The role of symmetric functionalisation on photoisomerisation of a UV commercial chemical filter
From the themed collection: Photodissociation and reaction dynamics
Paper

Unraveling structural dynamics in isoenergetic excited S1 and multi-excitonic 1(TT) states of 9,10-bis(phenylethynyl)anthracene (BPEA) in solution via ultrafast Raman loss spectroscopy

Ultrafast Raman loss spectroscopy provides a direct evidence for the structural changes that occur during the evolution from the S1 to the 1(TT) state of BPEA in solution.

Graphical abstract: Unraveling structural dynamics in isoenergetic excited S1 and multi-excitonic 1(TT) states of 9,10-bis(phenylethynyl)anthracene (BPEA) in solution via ultrafast Raman loss spectroscopy
From the themed collection: Photodissociation and reaction dynamics
Paper

Ultrafast and radiationless electronic excited state decay of uracil and thymine cations: computing the effects of dynamic electron correlation

In this article we characterise the radiationless decay of the first few electronic excited states of the cations of DNA/RNA nucleobases uracil and thymine, including the effects of dynamic electron correlation on energies and geometries (optimised with XMS-CASPT2).

Graphical abstract: Ultrafast and radiationless electronic excited state decay of uracil and thymine cations: computing the effects of dynamic electron correlation
From the themed collection: Photodissociation and reaction dynamics
Paper

EVB and polarizable MM study of energy relaxation in fluorine–acetonitrile reactions

Many-body effects can impact on rates of energy transfer from a ‘hot’ DF solute to acetonitrile solvent.

Graphical abstract: EVB and polarizable MM study of energy relaxation in fluorine–acetonitrile reactions
From the themed collection: Photodissociation and reaction dynamics
Paper

Time-resolved imaging of bound and dissociating nuclear wave packets in strong-field ionized iodomethane

We report the results of a time-resolved coincident ion momentum imaging experiment probing nuclear wave packet dynamics in the strong-field ionization and dissociation of iodomethane (CH3I).

Graphical abstract: Time-resolved imaging of bound and dissociating nuclear wave packets in strong-field ionized iodomethane
From the themed collection: Photodissociation and reaction dynamics
Paper

A study of the reactions of Al+ ions with O3, N2, O2, CO2 and H2O: influence on Al+ chemistry in planetary ionospheres

First measurements of Al+ ion reaction kinetics relevant to meteor-ablated metal chemistry in planetary upper atmospheres.

Graphical abstract: A study of the reactions of Al+ ions with O3, N2, O2, CO2 and H2O: influence on Al+ chemistry in planetary ionospheres
From the themed collection: Photodissociation and reaction dynamics
Paper

Mapping the intrinsic absorption properties and photodegradation pathways of the protonated and deprotonated forms of the sunscreen oxybenzone

Laser photodissociation experiments on gas-phase protonated and deprotonated oxybenzone reveal how the absorption properties and photodegradation products are significantly affected by pH.

Graphical abstract: Mapping the intrinsic absorption properties and photodegradation pathways of the protonated and deprotonated forms of the sunscreen oxybenzone
From the themed collection: Photodissociation and reaction dynamics
Open Access Paper

Photoinduced electron-driven proton transfer from water to an N-heterocyclic chromophore: nonadiabatic dynamics studies for pyridine–water clusters

We performed the excited-state dynamics simulations for pyridine–water clusters and found the more water molecules involved in the cluster, the higher efficiency the water-splitting reaction has, which is qualitatively in consistent with a recent gas-phase experimental observations.

Graphical abstract: Photoinduced electron-driven proton transfer from water to an N-heterocyclic chromophore: nonadiabatic dynamics studies for pyridine–water clusters
From the themed collection: Photodissociation and reaction dynamics
Paper

Energy and orientation independence of the channel branching in Ne* + ND3 chemi-ionisation

Collisions between metastable neon and ammonia result in either dissociative or Penning ionisation. Neither process exhibits a steric effect.

Graphical abstract: Energy and orientation independence of the channel branching in Ne* + ND3 chemi-ionisation
From the themed collection: Photodissociation and reaction dynamics
Open Access Paper

Anharmonic excited state frequencies of para-difluorobenzene, toluene and catechol using analytic RI-CC2 second derivatives

Analytic second nuclear derivatives for excited electronic state energies have been implemented for RI-CC2, CIS(D) and ADC(2) models and used in VPT2 calculations of excited state frequencies.

Graphical abstract: Anharmonic excited state frequencies of para-difluorobenzene, toluene and catechol using analytic RI-CC2 second derivatives
From the themed collection: Photodissociation and reaction dynamics
Paper

Experimental and computational studies of Criegee intermediate reactions with NH3 and CH3NH2

The significance of removal of atmospheric ammonia and amines by reaction with Criegee intermediates is assessed by kinetic studies.

Graphical abstract: Experimental and computational studies of Criegee intermediate reactions with NH3 and CH3NH2
From the themed collection: Photodissociation and reaction dynamics
Paper

Photoionization and dissociative photoionization of propynal in the gas phase: theory and experiment

Propynal (HCCCHO) is a compound of considerable astrochemical interest and observed in several interstellar objects.

Graphical abstract: Photoionization and dissociative photoionization of propynal in the gas phase: theory and experiment
From the themed collection: Photodissociation and reaction dynamics
Paper

Direct observation of product-pair correlations in rotationally inelastic collisions of ND3 with D2

Rotational product-pair correlations have been observed, while ND3 was rotationally excited, D2 was simultaneously rotationally excited and de-excited.

Graphical abstract: Direct observation of product-pair correlations in rotationally inelastic collisions of ND3 with D2
From the themed collection: Photodissociation and reaction dynamics
Paper

C–I and C–F bond-breaking dynamics in the dissociative electron ionization of CF3I

We present a comprehensive experimental study into the dissociative electron ionization dynamics of CF3I at energies ranging from 20 to 100 eV.

Graphical abstract: C–I and C–F bond-breaking dynamics in the dissociative electron ionization of CF3I
From the themed collection: Photodissociation and reaction dynamics
Paper

DEA dynamics of chlorine dioxide probed by velocity slice imaging

The dissociative electron attachment dynamics of atmospherically important chlorine dioxide (OClO) is unravelled for the first time using velocity slice imaging.

Graphical abstract: DEA dynamics of chlorine dioxide probed by velocity slice imaging
From the themed collection: Photodissociation and reaction dynamics
Paper

How reactant polarization can be used to change the effect of interference on reactive collisions

Changes in the reactants' polarization have a strong effect on the shape of the differential cross sections when they are governed by interferences between two or more mechanisms.

Graphical abstract: How reactant polarization can be used to change the effect of interference on reactive collisions
From the themed collection: Photodissociation and reaction dynamics
Paper

Dynamics and quantum yields of H2 + CH2CO as a primary photolysis channel in CH3CHO

A new ketene + H2 channel in CH3CHO photolysis is not modelled by quasi-classical trajectories over the transition state.

Graphical abstract: Dynamics and quantum yields of H2 + CH2CO as a primary photolysis channel in CH3CHO
From the themed collection: Photodissociation and reaction dynamics
Paper

Isotope-selective chemistry in the Be+(2S1/2) + HOD → BeOD+/BeOH+ + H/D reaction

Low temperature reactions between laser-cooled Be+(2S1/2) ions and partially deuterated water (HOD) molecules have been investigated using an ion trap and interpreted with zero-point corrected quasi-classical trajectory calculations on a highly accurate global potential energy surface for the ground electronic state.

Graphical abstract: Isotope-selective chemistry in the Be+(2S1/2) + HOD → BeOD+/BeOH+ + H/D reaction
From the themed collection: Photodissociation and reaction dynamics
Paper

Photofragment spin-polarization measurements via magnetization quantum beats: dynamics of DI photodissociation

We report the electron-spin polarization of D atoms from the photodissociation of DI, at 213 nm and 266 nm, by measuring the magnetization quantum beats of the D atoms with a pick-up coil.

Graphical abstract: Photofragment spin-polarization measurements via magnetization quantum beats: dynamics of DI photodissociation
From the themed collection: Photodissociation and reaction dynamics
Paper

Dynamics of benzene excimer formation from the parallel-displaced dimer

Charge transfer, exciton localization and time scales in benzene excimer formation after a S0–S1 transition from the parallel-displaced structure were characterized by surface-hopping dynamics.

Graphical abstract: Dynamics of benzene excimer formation from the parallel-displaced dimer
From the themed collection: Photodissociation and reaction dynamics
Paper

Detection of the O2 A′3ΔU Herzberg III state by photofragment imaging

Photofragment imaging provides a sensitive method for detection of the O2 A′3Δu Herzberg III state using a one-laser dissociation/ionization scheme combined with velocity map imaging of atomic oxygen photofragments.

Graphical abstract: Detection of the O2 A′3ΔU Herzberg III state by photofragment imaging
From the themed collection: Photodissociation and reaction dynamics
Paper

Fast beam photofragment translational spectroscopy of the phenoxy radical at 225 nm, 290 nm, and 533 nm

Photodissociation experiments are used to study two- and three-body fragmentation by collecting fragments in coincidence.

Graphical abstract: Fast beam photofragment translational spectroscopy of the phenoxy radical at 225 nm, 290 nm, and 533 nm
From the themed collection: Photodissociation and reaction dynamics
Open Access Paper

Solvent reorganization triggers photo-induced solvated electron generation in phenol

Charge-transfer states with large electron–hole separation, correlating to the formation of solvated electrons, are found below the maximum of the absorbing ππ* band of solvated phenol.

Graphical abstract: Solvent reorganization triggers photo-induced solvated electron generation in phenol
From the themed collection: Photodissociation and reaction dynamics
Paper

Dynamics of the photodissociation of ethyl iodide from the origin of the B band. A slice imaging study

The electronic predissociation dynamics and stereodynamics of ethyl iodide from the origin of the B-band are studied by slice imaging and ab initio calculations.

Graphical abstract: Dynamics of the photodissociation of ethyl iodide from the origin of the B band. A slice imaging study
From the themed collection: Photodissociation and reaction dynamics
Paper

Mechanisms of photoreactivity in hydrogen-bonded adenine–H2O complexes

The mechanisms of photoinduced reactions of adenine with water molecules in hydrogen-bonded adenine–water complexes were investigated with ab initio wave-function-based electronic-structure calculations.

Graphical abstract: Mechanisms of photoreactivity in hydrogen-bonded adenine–H2O complexes
From the themed collection: Photodissociation and reaction dynamics
Open Access Paper

Correspondence between electronic structure calculations and simulations: nonadiabatic dynamics in CS2

The choice of ab initio electronic structure method is an important factor in determining the fidelity of nonadiabatic dynamics simulations.

Graphical abstract: Correspondence between electronic structure calculations and simulations: nonadiabatic dynamics in CS2
From the themed collection: Photodissociation and reaction dynamics
Paper

UV photofragmentation dynamics of acetaldehyde cations prepared by single-photon VUV ionization

UV excitation of cold acetaldehyde cations prepared by single-photon VUV ionization results in remarkably rich photochemistry.

Graphical abstract: UV photofragmentation dynamics of acetaldehyde cations prepared by single-photon VUV ionization
From the themed collection: Photodissociation and reaction dynamics
Paper

Photoelectron spectroscopic study of I·ICF3: a frontside attack SN2 pre-reaction complex

The I·ICF3 complex, a frontside attack pre-reaction complex of a classic SN2 reaction, is produced and studied using photoelectron spectroscopy.

Graphical abstract: Photoelectron spectroscopic study of I−·ICF3: a frontside attack SN2 pre-reaction complex
From the themed collection: Photodissociation and reaction dynamics
Paper

Automatic and semi-automatic assignment and fitting of spectra with PGOPHER

Nearest lines plot, making assignment of dense and complex spectra easy.

Graphical abstract: Automatic and semi-automatic assignment and fitting of spectra with PGOPHER
From the themed collection: Photodissociation and reaction dynamics
Paper

Representation of coupled adiabatic potential energy surfaces using neural network based quasi-diabatic Hamiltonians: 1,2 2A′ states of LiFH

A general algorithm for determining diabatic representations from adiabatic energies, energy gradients and derivative couplings using neural networks is introduced.

Graphical abstract: Representation of coupled adiabatic potential energy surfaces using neural network based quasi-diabatic Hamiltonians: 1,2 2A′ states of LiFH
From the themed collection: Photodissociation and reaction dynamics
Paper

Photon catalysis of deuterium iodide photodissociation

The photodissociation of deuterium iodide is catalyzed by the electric field supplied by nonresonant IR photons.

Graphical abstract: Photon catalysis of deuterium iodide photodissociation
From the themed collection: Photodissociation and reaction dynamics
Paper

Vibrational predissociation of the phenol–water dimer: a view from the water

Predissociation dynamics of the phenol–water dimer were studied by detecting H2O fragments and using VMI to infer internal state distributions.

Graphical abstract: Vibrational predissociation of the phenol–water dimer: a view from the water
From the themed collection: Photodissociation and reaction dynamics
Paper

Proton transfer from pinene stabilizes water clusters

Molecular beams experiments and ab initio theory reveal indirect formation of protonated water clusters by ionization of pinene.

Graphical abstract: Proton transfer from pinene stabilizes water clusters
From the themed collection: Photodissociation and reaction dynamics
Paper

Imaging H abstraction dynamics in crossed molecular beams: O(3P) + propanol isomers

Direct rebound dynamics are revealed for bimolecular reaction of the ground state O(3P) atom with propanol isomers, involving the post transition state long-range dipole–dipole interaction between the dipolar OH and hydroxypropyl radicals.

Graphical abstract: Imaging H abstraction dynamics in crossed molecular beams: O(3P) + propanol isomers
From the themed collection: Photodissociation and reaction dynamics
Paper

Differential steric effects in the inelastic scattering of NO(X) + Ar: spin–orbit changing transitions

The differential steric effect for spin–orbit changing collisions of NO with Ar is determined for the first time.

Graphical abstract: Differential steric effects in the inelastic scattering of NO(X) + Ar: spin–orbit changing transitions
From the themed collection: Photodissociation and reaction dynamics
Open Access Paper

Structural isomers and low-lying electronic states of gas-phase M+(N2O)n (M = Co, Rh, Ir) ion–molecule complexes

The structures of gas-phase group nine cation–nitrous oxide metal–ligand complexes, M+(N2O)n (M = Co, Rh, Ir; n = 2–7) have been determined by a combination of infrared photodissociation spectroscopy and density functional theory.

Graphical abstract: Structural isomers and low-lying electronic states of gas-phase M+(N2O)n (M = Co, Rh, Ir) ion–molecule complexes
From the themed collection: Photodissociation and reaction dynamics
Paper

Dimers of acetic acid in helium nanodroplets

Two metastable dimers are created inside superfluid helium and studied using infrared spectroscopy to provide insight into condensed phase structures.

Graphical abstract: Dimers of acetic acid in helium nanodroplets
From the themed collection: Photodissociation and reaction dynamics
Paper

Vectorial imaging of the photodissociation of 2-bromobutane oriented via hexapolar state selection

Molecular orientation techniques are becoming available in the study of elementary chemical processes, in order to highlight those structural and dynamical properties that would be concealed by random rotational motions.

Graphical abstract: Vectorial imaging of the photodissociation of 2-bromobutane oriented via hexapolar state selection
From the themed collection: Photodissociation and reaction dynamics
Paper

Two-dimensional electronic-vibrational spectroscopic study of conical intersection dynamics: an experimental and electronic structure study

The relaxation from the lowest singlet excited state of the triphenylmethane dyes, crystal violet and malachite green, is studied via two-dimensional electronic-vibrational (2DEV) spectroscopy.

Graphical abstract: Two-dimensional electronic-vibrational spectroscopic study of conical intersection dynamics: an experimental and electronic structure study
From the themed collection: Photodissociation and reaction dynamics
Open Access Paper

Finite-temperature Wigner phase-space sampling and temperature effects on the excited-state dynamics of 2-nitronaphthalene

The concept of finite temperature Wigner phase-space sampling allowing the population of vibrationally excited states is introduced and employed to study temperature effects on the absorption spectrum of 2-nitronaphtalene (2NN) and its relaxation dynamics.

Graphical abstract: Finite-temperature Wigner phase-space sampling and temperature effects on the excited-state dynamics of 2-nitronaphthalene
From the themed collection: Photodissociation and reaction dynamics
Paper

Photodissociation of CH2BrI using cavity ring-down spectroscopy: in search of a BrI elimination channel

Photodissociation of CH2BrI was investigated in search of unimolecular elimination of BrI via a primary channel using cavity ring-down absorption spectroscopy (CRDS) at 248 nm.

Graphical abstract: Photodissociation of CH2BrI using cavity ring-down spectroscopy: in search of a BrI elimination channel
From the themed collection: Photodissociation and reaction dynamics
Paper

Imaging pair-correlated reaction cross sections in F + CH3D(νb = 0, 1) → CH2D(ν4 = 1) + HF(ν)

Product pair-correlated distributions in the title reactions are revealed by imaging the state-tagged CH2D(ν4 = 1) products.

Graphical abstract: Imaging pair-correlated reaction cross sections in F + CH3D(νb = 0, 1) → CH2D(ν4 = 1) + HF(ν)
From the themed collection: Photodissociation and reaction dynamics
Paper

Effects of symmetry, methyl groups and serendipity on intramolecular vibrational energy dispersal

Intramolecular vibrational dispersal of vibrational energy is more efficient in the symmetrically-substituted p-xylene molecule than in p-fluorotoluene, p-chlorofluorobenzene or p-difluorobenzene.

Graphical abstract: Effects of symmetry, methyl groups and serendipity on intramolecular vibrational energy dispersal
From the themed collection: Photodissociation and reaction dynamics
58 items

About this collection

Guest-edited by Andrew Orr-Ewing (University of Bristol), this themed issue highlights the latest research in the fundamental mechanisms of photochemical and chemical reactions in the gas and liquid phases, featuring both experimental and theoretical studies.

Spotlight

Advertisements