Themed collection New directions in molecular scattering
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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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00118D
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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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00181D
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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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00173C
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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00009A
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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00167A
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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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00161J
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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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00172E
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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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00180F
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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00165B
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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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00174A
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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00175J
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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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00007B
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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00166K
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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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00164D
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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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00168G
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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00176H
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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00159H
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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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00171G
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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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00015C
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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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00179B
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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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00155E
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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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00005F
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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00169E
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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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00163F
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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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00178D
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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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00162H
Probing the interfacial structure of aqueous surfactants through helium atom evaporation
We monitor helium atom evaporation from salty water solutions coated with surfactants.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00177F
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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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00160A
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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.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D3FD00158J
Scattering in extreme environments: general discussion
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD90018A
Scattering at condensed-phase surfaces: general discussion
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD90020K
Scattering of larger molecules – part 2: general discussion
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD90021A
Scattering of larger molecules – part 1: general discussion
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD90019G
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.