Dissociative photodetachment of H3O2−: a full-dimensional quantum dynamics study

Song, Hongwei; Zhu, Yongfa; Pan, Mengyi; Yang, Minghui

doi:10.1039/d1cp03495b

Cited by 3 publications

(3 citation statements)

References 49 publications

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“…With one water molecule attached, the OH − (H 2 O) cluster has a spectrum with at least two vibrational progressions that are assigned to the proton asymmetric stretching mode and its coupling with the proton bending and the O─O symmetric stretching modes, respectively, identified by combining the NIPES measurements with a four-dimensional Franck-Condon simulation (23). This assignment is further supported by a full-dimensional quantum chemical study (25).…”

Section: Resultsmentioning

confidence: 77%

“…Unexpectedly, after almost two decades from the previous IR study, no photoelectron spectrum has been reported for OH − (H 2 O) n clusters, except for the binary OH − (H 2 O) complex (21)(22)(23). Current advances in cryogenic techniques have resulted in improved spectral resolution (23), further establishing the importance of the method as a benchmark for high-level quantum dynamics simulations, such as the ones reported for OH − (H 2 O) (24,25). Although less sensitive in probing molecular vibrations, photoelectron spectroscopy is also capable of yielding the electron binding energies (EBEs).…”

Section: Introductionmentioning

confidence: 99%

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The primary gas phase hydration shell of hydroxide

et al. 2023

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The number of water molecules in hydroxide’s primary hydration shell has been long debated to be three from the interpretation of experimental data and four from theoretical studies. Here, we provide direct evidence for the presence of a fourth water molecule in hydroxide’s primary hydration shell from a combined study based on high-resolution cryogenic experimental photoelectron spectroscopy and high-level quantum chemical computations. Well-defined spectra of OH − (H 2 O) n clusters ( n = 2 to 5) yield accurate electron binding energies, which are, in turn, used as key signatures of the underlying molecular conformations. Although the smaller OH − (H 2 O) 3 and OH − (H 2 O) 4 clusters adopt close-lying conformations with similar electron binding energies that are hard to distinguish, the OH − (H 2 O) 5 cluster clearly has a predominant conformation with a four-coordinated hydroxide binding motif, a finding that unambiguously determines the gas phase coordination number of hydroxide to be four.

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Section: Resultsmentioning

confidence: 77%

Section: Introductionmentioning

confidence: 99%

The primary gas phase hydration shell of hydroxide

et al. 2023

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“…Here is the Bohr radius. Within this constraint, the full-dimensional Hamiltonian is reduced to a seven-dimensional one that can be written as ( hereafter) 49 : where R , r 1 , r 2 , and r 3 are defined as the distance between centers of mass of H A F B and H C H D N E , the interatomic distance of H A F B , the distance from H C to the center of mass of H D N E , and the interatomic distance of H D N E , respectively, and the corresponding reduced masses are denoted by , , , and . is the rotational angular momentum operator of H A F B , is the orbital angular momentum operator along r 2 , and is the rotational angular momentum operator of H D N E .…”

Section: Methodsmentioning

confidence: 99%

Probing the activated complex of the F + NH3 reaction via a dipole-bound state

Zhang,

Yan,

Song

et al. 2024

Nat Commun

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Experimental characterization of the transition state poses a significant challenge due to its fleeting nature. Negative ion photodetachment offers a unique tool for probing transition states and their vicinity. However, this approach is usually limited to Franck-Condon regions. For example, high-lying Feshbach resonances with an excited HF stretching mode (vHF = 2-4) were recently identified in the transition-state region of the F + NH3 → HF + NH2 reaction through photo-detaching FNH3− anions, but the direct photodetachment failed to observe the lower-lying vHF = 0,1 resonances and bound states due apparently to negligible Franck-Condon factors. Indeed, these weak transitions can be resonantly enhanced via a dipole-bound state (DBS) formed between an electron and the polar FNH3 species. In this study, we unveil a series of Feshbach resonances and bound states along the F + NH3 reaction path via a DBS by combining high-resolution photoelectron spectroscopy with high-level quantum dynamical computations. This study presents an approach for probing the activated complex in a reaction by negative ion photodetachment through a DBS.

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Theoretical description of water from single-molecule to condensed phase: Recent progress on potential energy surfaces and molecular dynamics

Zhuang

2022

Chinese Journal of Chemical Physics

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In this work, we review recent progress on the view of potential energy surfaces and molecular dynamics study of water and its related reactions in the last decade or so. Some important gas-phase reactions of water with radicals, chemisorbed dissociative dynamics of water on solid surfaces, and statistical mechanics and vibrational spectrum simulations of water from clusters to the condensed phase have been introduced. The recently developed machine learning techniques, such as the neural networks in a combination of permutational invariant polynomials or fundamental invariants, the atomic neural networks framework, the gaussian approximation potentials with the smooth overlap of atomic position kernel, as well as the many-body expansion framework for the construction of highly accurate potential energy surfaces, have also been discussed. Finally, some suggestions have been provided for further improvement of the potential energy surfaces and dynamics methods of water-related systems.

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Dissociative photodetachment of H₃O₂⁻: a full-dimensional quantum dynamics study

Abstract: The transition state is a central concept of chemistry. Photoelectron-photofragment coincidence (PPC) spectroscopy has been proven as an attractive method to study the transition state dynamics. Within a state-of-the-art full-dimensional...

Cited by 3 publications

References 49 publications

The primary gas phase hydration shell of hydroxide

The primary gas phase hydration shell of hydroxide

Probing the activated complex of the F + NH3 reaction via a dipole-bound state

Theoretical description of water from single-molecule to condensed phase: Recent progress on potential energy surfaces and molecular dynamics

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