Roaming Reactions and Dynamics in the van der Waals Region
AG Suits - Annual Review of Physical Chemistry, 2020 - annualreviews.org
Roaming reactions were first clearly identified in photodissociation of formaldehyde 15 years
ago, and roaming dynamics are now recognized as a universal aspect of chemical reactivity …
ago, and roaming dynamics are now recognized as a universal aspect of chemical reactivity …
Invited review article: photofragment imaging
AG Suits - Review of Scientific Instruments, 2018 - pubs.aip.org
Photodissociation studies in molecular beams that employ position-sensitive particle
detection to map product recoil velocities emerged thirty years ago and continue to evolve …
detection to map product recoil velocities emerged thirty years ago and continue to evolve …
Photophysical oxidation of HCHO produces HO2 radicals
BA Welsh, ME Corrigan, E Assaf, K Nauta… - Nature Chemistry, 2023 - nature.com
Formaldehyde, HCHO, is the highest-volume carbonyl in the atmosphere. It absorbs sunlight
at wavelengths shorter than 330 nm and photolyses to form H and HCO radicals, which then …
at wavelengths shorter than 330 nm and photolyses to form H and HCO radicals, which then …
Orbiting resonances in formaldehyde reveal coupling of roaming, radical, and molecular channels
The roaming chemical reaction mechanism involves near-dissociation of an energized
molecule to radicals that leads instead to intramolecular reaction after reorientation at long …
molecule to radicals that leads instead to intramolecular reaction after reorientation at long …
Rotational resonances in the H2CO roaming reaction are revealed by detailed correlations
Since its discovery 16 years ago, roaming has become a ubiquitous mechanism in
molecular photochemistry. Its general features are now understood, but little detail is known …
molecular photochemistry. Its general features are now understood, but little detail is known …
Accurate neural network representation of the ab initio determined spin–orbit Interaction in the diabatic representation including the effects of conical intersections
Y Guan, DR Yarkony - The Journal of Physical Chemistry Letters, 2020 - ACS Publications
A method for fitting ab initio determined spin–orbit coupling interactions, in the Breit–Pauli
approximation, based on quasidiabatic representations using neural network fits is reported …
approximation, based on quasidiabatic representations using neural network fits is reported …
Neural Network Based Quasi-diabatic Representation for S0 and S1 States of Formaldehyde
A neural network based quasi-diabatic potential energy matrix Hd that describes the
photodissociation of formaldehyde involving the two lowest singlet states S0 and S1 is …
photodissociation of formaldehyde involving the two lowest singlet states S0 and S1 is …
Structural effects on the Norrish Type I α-bond cleavage of tropospherically important carbonyls
Norrish Type I (NTI) α-bond cleavage is the dominant photolysis mechanism in small
carbonyls and is an important source of radicals in the troposphere. In nonsymmetric …
carbonyls and is an important source of radicals in the troposphere. In nonsymmetric …
Dynamics and quantum yields of H 2+ CH 2 CO as a primary photolysis channel in CH 3 CHO
AW Harrison, A Kharazmi, MF Shaw… - Physical Chemistry …, 2019 - pubs.rsc.org
The first experimental observation of the primary photochemical channel of acetaldehyde
leading to the formation of ketene (CH2CO) and hydrogen (H2) molecular products is …
leading to the formation of ketene (CH2CO) and hydrogen (H2) molecular products is …
[HTML][HTML] Formaldehyde roaming dynamics: Comparison of quasi-classical trajectory calculations and experiments
The photodissociation dynamics of roaming in formaldehyde are studied by comparing
quasi-classical trajectory calculations performed on a new potential energy surface (PES) to …
quasi-classical trajectory calculations performed on a new potential energy surface (PES) to …