Dynamics of H atom production from photodissociation of H2O2 at 205 nm

Dynamics of H Atom Production from Photodissociation of Acetic Acid-d1

“…Recently, in the two-dimensional surface for the photodissociation of H 2 O 2 , the crossing between the S 1 and T 1 surfaces was found in the Franck−Condon region, from which the fast dissociation dynamics of H could be explained. 38 Upon electronic excitation in acetic acid, compared to the planar structure on S 0 , the dihedral angle of the acidic D is altered at the equilibrium positions on S 1 , and even on T 1 (54.8°). Thus, the PES along the D atom dissociation coordinate as well as the change in the dihedral angle of D against the COO plane was calculated, which is presented in Figure 3b.…”

“…A unique feature such as surface crossing that could not be observed in the one-dimensional potential energy curve along the reaction coordinate can be noticed in the two-dimensional surface. Recently, in the two-dimensional surface for the photodissociation of H 2 O 2 , the crossing between the S 1 and T 1 surfaces was found in the Franck–Condon region, from which the fast dissociation dynamics of H could be explained . Upon electronic excitation in acetic acid, compared to the planar structure on S 0 , the dihedral angle of the acidic D is altered at the equilibrium positions on S 1 , and even on T 1 (54.8°).…”

Photodissociation Dynamics of Benzaldehyde-d5 at 205 nm:The H Atom Production Channel

“…Recently, the importance of examining the multidimensional PES with at least one more coordinate directly coupled to the reaction coordinate was demonstrated comparing with the one-dimensional potential energy curves to investigate the detailed dissociation dynamics of the molecules upon photon absorption . Especially, when the molecule experiences a curve crossing between the electronic states induced by nuclear motion at the conical intersection, examination of the potential energies along the multiple nuclear coordinates including the reaction coordinate is required to understand the underlying dynamics in detail. , In the case of photodissociation of H 2 O 2 leading to the H atom production, on the two-dimensional PES, the surface crossing to the repulsive part of a triplet surface from S 1 in the Franck–Condon region was identified, and the experimentally observed fast, impulsive dissociation of H along the triplet surface was well explained . Although the potential energies should be calculated as a function of all nuclear coordinates, which is a very formidable task for polyatomic molecules, a few intersections of the multidimensional surface relevant to a specific dissociation channel can reliably be selected to investigate the detailed dissociation mechanism.…”

“…33,34 In the case of photodissociation of H 2 O 2 leading to the H atom production, on the twodimensional PES, the surface crossing to the repulsive part of a triplet surface from S 1 in the Franck−Condon region was identified, and the experimentally observed fast, impulsive dissociation of H along the triplet surface was well explained. 35 Although the potential energies should be calculated as a function of all nuclear coordinates, which is a very formidable task for polyatomic molecules, a few intersections of the multidimensional surface relevant to a specific dissociation channel can reliably be selected to investigate the detailed dissociation mechanism. In this sense, a nuclear coordinate directly coupled to the dissociation coordinate would be a plausible choice.…”

Intracluster Reaction Dynamics of Ionized Micro-Hydrated Hydrogen Peroxide (H2O2): A Direct Ab Initio Molecular Dynamics Study

“…From the perspective of atmospheric chemistry, Kawasaki and co-workers measured the Doppler profiles of H atoms formed from the photo-dissociation of H 2 O 2 at 193 nm using a laser-induced fluorescence method. , They suggested that the excited state of H 2 O 2 (A 1 A) is responsible for H atom formation from H 2 O 2 . Thus, photoreactions of H 2 O 2 have been extensively investigated. − However, information on the reaction of micro-solvated H 2 O 2 is limited. In particular, reactions involving the ionized state of micro-solvated H 2 O 2 are scarcely known.…”