Themed collection New directions in molecular scattering

35 items
Front/Back Matter

Poster list

From the themed collection: New directions in molecular scattering
Front/Back Matter

List of participants

From the themed collection: New directions in molecular scattering
Open Access Paper

Concluding remarks: Reflections on the Faraday Discussion on New Directions in Molecular Scattering

These concluding remarks summarize the Faraday Discussion on New Directions in Molecular Scattering.

Graphical abstract: Concluding remarks: Reflections on the Faraday Discussion on New Directions in Molecular Scattering
From the themed collection: New directions in molecular scattering
Paper

Mixed quantum/classical theory (MQCT) approach to the dynamics of molecule–molecule collisions in complex systems

Correlation between state-to-state transition cross-sections and energy transfer in p-H2O + p-H2 at collision energy U = 12 000 cm−1.

Graphical abstract: Mixed quantum/classical theory (MQCT) approach to the dynamics of molecule–molecule collisions in complex systems
From the themed collection: New directions in molecular scattering
Paper

Bimolecular collision outcomes on multidimensional potential energy surfaces: infrared spectroscopy and activation of NO–alkane collision complexes

Infrared spectroscopy and infrared-driven dynamics are analyzed for the prototypical, open-shell collision complex, NO–C2H6, generated along the bimolecular collision pathway between NO and C2H6.

Graphical abstract: Bimolecular collision outcomes on multidimensional potential energy surfaces: infrared spectroscopy and activation of NO–alkane collision complexes
From the themed collection: New directions in molecular scattering
Paper

Exploring the chemical dynamics of phenanthrene (C14H10) formation via the bimolecular gas-phase reaction of the phenylethynyl radical (C6H5CC) with benzene (C6H6)

The phenylethynyl radical reaction with benzene leads to the barrierless, gas-phase synthesis of phenanthrene under single collision conditions as a new pathway toward the formation of polycyclic aromatic hydrocarbons in deep space.

Graphical abstract: Exploring the chemical dynamics of phenanthrene (C14H10) formation via the bimolecular gas-phase reaction of the phenylethynyl radical (C6H5CC) with benzene (C6H6)
From the themed collection: New directions in molecular scattering
Open Access Paper

Dynamics of carbene formation in the reaction of methane with the tantalum cation in the gas phase

The dynamics of carbene formation in the reaction of methane with the tantalum cation is explored by combining experimentally measured differential cross sections with ab initio calculations.

Graphical abstract: Dynamics of carbene formation in the reaction of methane with the tantalum cation in the gas phase
From the themed collection: New directions in molecular scattering
Paper

Molecular beam scattering of ammonia from a dodecane flat liquid jet

ND3 scattering from a dodecane flat liquid jet is investigated and compared to existing studies of ammonia scattering from squalane.

Graphical abstract: Molecular beam scattering of ammonia from a dodecane flat liquid jet
From the themed collection: New directions in molecular scattering
Open Access Paper

Six-dimensional quantum dynamics of an Eley–Rideal reaction between gaseous and adsorbed hydrogen atoms on Cu(111)

We report the first six-dimensional (6D) fully coupled quantum scattering method for studying the Eley–Rideal reaction between gas phase H(D) atoms and adsorbed D(H) atoms on a rigid Cu(111) surface.

Graphical abstract: Six-dimensional quantum dynamics of an Eley–Rideal reaction between gaseous and adsorbed hydrogen atoms on Cu(111)
From the themed collection: New directions in molecular scattering
Open Access Paper

Spiers Memorial Lecture: New directions in molecular scattering

Molecular scattering is reviewed as it pertains to gas–gas as well as gas–surface reaction dynamics. We emphasize the collaboration of experiment and theory, from which new directions of research are being pursued on increasingly complex problems.

Graphical abstract: Spiers Memorial Lecture: New directions in molecular scattering
From the themed collection: New directions in molecular scattering
Open Access Paper

Transient IR spectroscopy of optically centrifuged CO2 (R186–R282) and collision dynamics for the J = 244–282 states

Optically centrifuged CO2 molecules with J = 244–282 are aligned with the excitation polarization while collision products with J = 76–100 have no polarization. Collisions relax 〈mJ〉 at a rate of −2 per collision.

Graphical abstract: Transient IR spectroscopy of optically centrifuged CO2 (R186–R282) and collision dynamics for the J = 244–282 states
From the themed collection: New directions in molecular scattering
Open Access Paper

Identification of reaction intermediates in the decomposition of formic acid on Pd

We report an approach to identify intermediates for the formic acid decomposition reaction on Pd(111) and Pd(332) based on accurate measurements of isotopologue specific thermal reaction rates.

Graphical abstract: Identification of reaction intermediates in the decomposition of formic acid on Pd
From the themed collection: New directions in molecular scattering
Open Access Paper

Vibrational energy transfer in ammonia–helium collisions

We explore the vibrational relaxation of the umbrella mode of ammonia induced by collisions with helium atoms by means of the close-coupling method on an ab initio potential energy surface.

Graphical abstract: Vibrational energy transfer in ammonia–helium collisions
From the themed collection: New directions in molecular scattering
Open Access Paper

On-surface chemical dynamics of monolayer, bilayer, and many-layered graphene surfaces probed with supersonic beam scattering and STM imaging

Surface scattering paired with scanning-probe microscopy provides unique insights to on-surface chemical dynamics and reveals morphologically dependent interfacial reactivity.

Graphical abstract: On-surface chemical dynamics of monolayer, bilayer, and many-layered graphene surfaces probed with supersonic beam scattering and STM imaging
From the themed collection: New directions in molecular scattering
Open Access Paper

High-level analytical potential-energy-surface-based dynamics of the OH + CH3CH2Cl SN2 and E2 reactions in full (24) dimensions

We report a full-dimensional ab initio analytical potential energy surface and a detailed dynamics investigation for the multi-pathway OH + CH3CH2Cl reaction.

Graphical abstract: High-level analytical potential-energy-surface-based dynamics of the OH− + CH3CH2Cl SN2 and E2 reactions in full (24) dimensions
From the themed collection: New directions in molecular scattering
Open Access Paper

Determination of collision mechanisms at low energies using four-vector correlations

We report how the outcome of rotationally inelastic collisions between two D2 molecules can be controlled by changing the alignment of their internuclear axes under the same or different polarization vectors.

Graphical abstract: Determination of collision mechanisms at low energies using four-vector correlations
From the themed collection: New directions in molecular scattering
Open Access Paper

Crossed molecular beam experiments and theoretical simulations on the multichannel reaction of toluene with atomic oxygen

Crossed beam experiments and theoretical results on the O(3P) + toluene reaction elucidate the reaction mechanism and product branching fractions.

Graphical abstract: Crossed molecular beam experiments and theoretical simulations on the multichannel reaction of toluene with atomic oxygen
From the themed collection: New directions in molecular scattering
Open Access Paper

Reaction dynamics of the methoxy anion CH3O with methyl iodide CH3I

Studying nucleophilic substitution reactions of the polyatomic methoxy anion allows us to narrow the gap to the large systems used in organic synthesis. Despite its complexity, we find predominantly direct dynamics at all studied collision energies.

Graphical abstract: Reaction dynamics of the methoxy anion CH3O− with methyl iodide CH3I
From the themed collection: New directions in molecular scattering
Paper

Reaction interferometry with ultracold molecules

We explore utilizing our previously observed reactive nuclear spin coherence to control the KRb + KRb ultracold chemical reaction to realize a reaction interferometer.

Graphical abstract: Reaction interferometry with ultracold molecules
From the themed collection: New directions in molecular scattering
Open Access Paper

Temperature dependent stereodynamics in surface scattering measured through subtle changes in the molecular wave function

Specular scattering of H2 from Cu(511) preferentially occurs for cartwheeling molecules and becomes more selective at higher surface temperatures.

Graphical abstract: Temperature dependent stereodynamics in surface scattering measured through subtle changes in the molecular wave function
From the themed collection: New directions in molecular scattering
Open Access Paper

Reaction dynamics of S(3P) with 1,3-butadiene and isoprene: crossed-beam scattering, low-temperature flow experiments, and high-level electronic structure calculations

Crossed-beam velocity map imaging, chirped-pulse mmWave spectroscopy, and automated electronic structure calculations are used to investigate the reaction of ground-state sulfur atoms with 1,3-butadiene and isoprene.

Graphical abstract: Reaction dynamics of S(3P) with 1,3-butadiene and isoprene: crossed-beam scattering, low-temperature flow experiments, and high-level electronic structure calculations
From the themed collection: New directions in molecular scattering
Open Access Paper

Inelastic scattering of NO(A2Σ+) + CO2: rotation–rotation pair-correlated differential cross sections

Crossed molecular beam scattering combined with velocity-map ion-imaging reveals the dynamical pathways controlling the inelastic scattering of NO(A) with CO2.

Graphical abstract: Inelastic scattering of NO(A2Σ+) + CO2: rotation–rotation pair-correlated differential cross sections
From the themed collection: New directions in molecular scattering
Paper

Probing the interfacial structure of aqueous surfactants through helium atom evaporation

We monitor helium atom evaporation from salty water solutions coated with surfactants.

Graphical abstract: Probing the interfacial structure of aqueous surfactants through helium atom evaporation
From the themed collection: New directions in molecular scattering
Open Access Paper

Scattering resonances in the rotational excitation of HDO by Ne and normal-H2: theory and experiment

Crossed-molecular-beam measurements and close-coupling calculations based on high-accuracy potential energy surfaces for the HDO collisions with Ne or H2 in the near-threshold regime.

Graphical abstract: Scattering resonances in the rotational excitation of HDO by Ne and normal-H2: theory and experiment
From the themed collection: New directions in molecular scattering
Open Access Paper

Isomeric and rotational effects in the chemi-ionisation of 1,2-dibromoethene with metastable neon atoms

A new crossed-molecular-beam experiment enabled the study of isomeric and rotational effects in the chemi-ionisation reaction of dibromoethylene with metastable neon atoms.

Graphical abstract: Isomeric and rotational effects in the chemi-ionisation of 1,2-dibromoethene with metastable neon atoms
From the themed collection: New directions in molecular scattering
Open Access Paper

Dynamics of collisions and uptake of alcohol molecules with hydrated nitric acid clusters

The uptake cross sections in collisions of different alcohol molecules with hydrated nitric acid clusters are measured using a molecular beam experiment. Complementary molecular dynamics simulations elucidate the processes.

Graphical abstract: Dynamics of collisions and uptake of alcohol molecules with hydrated nitric acid clusters
From the themed collection: New directions in molecular scattering
Open Access Paper

Time-resolved surface reaction kinetics in the pressure gap

We extend the use of our recently developed Near-Ambient Pressure Velocity Map Imaging (NAP-VMI) technique to study the kinetics and dynamics of catalytic reactions in the pressure gap.

Graphical abstract: Time-resolved surface reaction kinetics in the pressure gap
From the themed collection: New directions in molecular scattering
Open Access Paper

Diffractive mirrors for neutral-atom matter-wave optics

We demonstrate efficient specular reflection of He atoms and molecules from inexpensive, readily available, and robust optical gratings. The reflection mechanism is based on diffraction of the de Broglie waves by the fine grating ridges.

Graphical abstract: Diffractive mirrors for neutral-atom matter-wave optics
From the themed collection: New directions in molecular scattering
Paper

Dissociative chemisorption of O2 on Al(111): dynamics on a potential energy surface computed with a non-self-consistent screened hybrid density functional approach

Non-SCF hybrid DFT reaction probabilities reproduce SCF results with near-chemical accuracy; non-SCF reaction barriers are higher. Computation time is reduced by more than an order of magnitude going from an SCF to non-SCF hybrid.

Graphical abstract: Dissociative chemisorption of O2 on Al(111): dynamics on a potential energy surface computed with a non-self-consistent screened hybrid density functional approach
From the themed collection: New directions in molecular scattering
Paper

Abortive reaction leads to selective adsorbate rotation

Collision between an F-atom recoiling along the red arrow and a co-adsorbed allyl radical on Cu(110) leads to unidirectional rotation of the allyl, clockwise or anti-clockwise, as the result of an abortive abstraction reaction.

Graphical abstract: Abortive reaction leads to selective adsorbate rotation
From the themed collection: New directions in molecular scattering
Open Access Paper

To form or not to form a reaction complex: exploring ion–molecule reactions between C3H4 isomers and Xe+ and O2+

Ion–molecule reactions are an essential contributor to the chemistry of a diverse range of environments. Here we study the effects of isomeric structure and ionic character on the ion–molecule reaction between C3H4 isomers and Xe+ and O2+ ions.

Graphical abstract: To form or not to form a reaction complex: exploring ion–molecule reactions between C3H4 isomers and Xe+ and O2+
From the themed collection: New directions in molecular scattering
Discussion

Scattering in extreme environments: general discussion

From the themed collection: New directions in molecular scattering
Discussion

Scattering at condensed-phase surfaces: general discussion

From the themed collection: New directions in molecular scattering
Discussion

Scattering of larger molecules – part 2: general discussion

From the themed collection: New directions in molecular scattering
Discussion

Scattering of larger molecules – part 1: general discussion

From the themed collection: New directions in molecular scattering
35 items

About this collection

We are delighted to share with you a selection of the papers associated with a Faraday Discussion on New directions in molecular scattering. More information about the related event may be found here: http://rsc.li/scattering-fd2024-pr. Additional articles will be added to the collection as they are published. The final versions of all the articles presented and a record of the discussions will be published after the event.

The meeting will comprise four inter-related themes, covering all types of inelastic and reactive two-body collisions. The overall focus is on the growing capability to investigate collisions involving larger, more-complex systems than have previously been accessible to study. Small, typically three-atom, systems have been the established bedrock of molecular collision dynamics. The transition to systems of more practical interest involving greater complexity presents profound conceptual and practical challenges to the established ‘state-to-state’ philosophy. Improved experimental and theoretical capabilities enable the study of scattering systems more typical of real-world applications, and also offer the ability to probe processes in extreme environments.

The meeting will cover 4 main themes: Manipulation and control of translational energy or stereochemistry of collision partners, Scattering in extreme environments, Scattering of larger molecules, Scattering at condensed-phase surfaces.

On behalf of the Scientific Committee, we hope you join us and participate in this exciting event, and that you enjoy these articles and the record of the discussion.

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