Communication: State-to-state differential cross sections for H2O($\tilde B$B̃) photodissociation

Jiang, Bin; Xie, Daiqian; Guo, Hua

doi:10.1063/1.3604567

Cited by 23 publications

(40 citation statements)

References 42 publications

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“…At high energies, the oscillations diminish, suggesting shorter lifetimes for the resonances. As discussed in our earlier communication, 10 the agreement with experiment at several wavelengths 8 is reasonable, but not quantitative. This imperfect agreement is understandable as the resonance states depend sensitively on the details of the PES.…”

Section: Product Distributions For Oh(ã)mentioning

confidence: 65%

“…The adiabatic PES for the ground (1A ) state of H 2 O has been shown in our preliminary report, 10 so not shown here. The equilibrium geometry is located at (R OH1 , R OH2 , HOH) = (1.813 a 0 , 1.813 a 0 , 104.32 • ), which is very close to the experimental observed values (1.811 a 0 , 1.811 a 0 , 104.45 • ).…”

Section: A Potential Energy and Transition Dipole Surfacesmentioning

confidence: 75%

“…The calculated DCSs have been shown to agree reasonably well with the experimental angular distributions, particularly for the ground state dissociation channel. 10 As shown in Eq. (15), the DCS can be written as σ νj (k) ∝ (1 + β νj cos ϑ k ) with the state resolved anisotropy parameter β νj , which ranges from -1 to 2.…”

Section: Differential Cross Sectionsmentioning

confidence: 99%

“…For example, Yang and co-workers have recently employed the high resolution H-Rydberg tagging technique 3 to measure product state-resolved differential cross sections (DCSs) for the photodissociation of H 2 O. [4][5][6][7][8][9] While providing the most detailed information about dynamics, state-to-state DCSs in polyatomic photodissociation have seldom been calculated quantum mechanically until very recently, 10 despite the existence of the photodissociation theory for more than 30 years. 11 The water molecule absorbs a photon in the vacuum ultraviolet region 12 starting with its first (A) structureless band near 190 nm.…”

Section: Introductionmentioning

confidence: 99%

“…A preliminary report of our work has been published. 10 Here, we focus on the development of the PESs and their coupling, and present details of the dynamical calculations and additional results. This paper is organized as follows.…”

Section: Introductionmentioning

confidence: 99%

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State-to-state photodissociation dynamics of triatomic molecules: H2O in the B band

Jiang

Xie

Guo

2012

The Journal of Chemical Physics

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State-to-state photodissociation dynamics of H(2)O in its B band has been investigated quantum mechanically on a new set of non-adiabatically coupled potential energy surfaces for the lowest two (1)A' states of H(2)O, which are developed at the internally contracted multi-reference configuration interaction level with the aug-cc-pVQZ basis set. Quantum dynamical calculations carried out using the Chebyshev propagator yield absorption spectra, product state distributions, branching ratios, and differential cross sections, which are in reasonably good agreement with the latest experimental results. Particular focus is placed here on the dependence of various dynamical observables on the photon energy. Detailed analyses of the dynamics have assigned the diffuse structure in absorption spectrum to short-time recurring dynamics near the HOH conical intersection. The non-adiabatic dissociation to the ground state OH product via the HOH conical intersection is facile, direct, fast, and produces rotationally hot OH(X̃) products. On the other hand, the adiabatic channel on the excited state leading to the OH(Ã) product is dominated by long-lived resonances, which depend sensitively on the potential energy surfaces.

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Section: Product Distributions For Oh(ã)mentioning

confidence: 65%

Section: A Potential Energy and Transition Dipole Surfacesmentioning

confidence: 75%

Section: Differential Cross Sectionsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

State-to-state photodissociation dynamics of triatomic molecules: H2O in the B band

Jiang

Xie

Guo

2012

The Journal of Chemical Physics

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State‐to‐state photodissociation dynamics of the water molecule

Zhou

Xie

2017

WIREs Comput Mol Sci

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Photodissociation provides an ideal proving ground for an in‐depth understanding of the microscopic mechanism and dynamics of bond breaking processes at a state‐to‐state level. After a brief outline of the requisite theory, we review the latest developments on the state‐to‐state photodissociation dynamics of the water molecule via the lowest two excited states, focusing on the absorption spectrum and product state distributions. A detailed discussion is given on the competition between different adiabatic and nonadiabatic pathways of the dissociation. Quantum mechanical studies of this prototypical system on accurate coupled potential energy surfaces not only offer an interpretation of the existing experimental results but also provide a clear and comprehensive dynamical picture of water photodissociation. WIREs Comput Mol Sci 2018, 8:e1350. doi: 10.1002/wcms.1350 This article is categorized under: Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics

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Accurate Full-Dimensional Global Diabatic Potential Energy Matrix for the Two Lowest-Lying Electronic States of the H + O₂ ↔ HO + O Reaction

Wang

Chen

et al. 2023

J. Chem. Theory Comput.

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A new and more accurate diabatic potential energy matrix (DPEM) is developed for the two lowest-lying electronic states of HO 2 , covering both the strong interaction region and reaction asymptotes. The ab initio calculations were performed at the Davidson corrected multireference configuration interaction level with the augmented correlation-consistent polarized valence quintuple-zeta basis set (MRCI +Q/AV5Z). The accuracy of the electronic structure calculations is validated by excellent agreement with the experimental HO 2 equilibrium geometry, fundamental vibrational frequencies, and H + O 2 ↔ OH + O reaction energy. Through the combination of an electronic angular momentum-method and a configuration interaction vector-based method, the mixing angle between the first two 2 A″ states of HO 2 was successfully determined. Elements of the 2×2 DPEM were fit to neural networks with a proper account of the complete nuclear permutation inversion symmetry of HO 2 . The DPEM correctly predicted the properties of conical intersection seams at linear and T-shape geometries, thus providing a reliable platform for studying both the spectroscopy of HO 2 and the nonadiabatic dynamics for the H + O 2 ↔ OH + O reaction.

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Communication: State-to-state differential cross sections for H2O($\tilde B$B̃) photodissociation

Abstract: First principles determination of the NH 2 /ND 2 ( ) branching ratios for photodissociation of NH 3 /ND 3 via full-dimensional quantum dynamics based on a new quasi-diabatic representation of coupled ab initio potential energy surfaces

Cited by 23 publications

References 42 publications

State-to-state photodissociation dynamics of triatomic molecules: H2O in the B band

State-to-state photodissociation dynamics of triatomic molecules: H2O in the B band

State‐to‐state photodissociation dynamics of the water molecule

Accurate Full-Dimensional Global Diabatic Potential Energy Matrix for the Two Lowest-Lying Electronic States of the H + O₂ ↔ HO + O Reaction

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Communication: State-to-state differential cross sections for H2O($\tilde B$B̃) photodissociation

Abstract: First principles determination of the NH 2 /ND 2 ( ) branching ratios for photodissociation of NH 3 /ND 3 via full-dimensional quantum dynamics based on a new quasi-diabatic representation of coupled ab initio potential energy surfaces

Cited by 23 publications

References 42 publications

State-to-state photodissociation dynamics of triatomic molecules: H2O in the B band

State-to-state photodissociation dynamics of triatomic molecules: H2O in the B band

State‐to‐state photodissociation dynamics of the water molecule

Accurate Full-Dimensional Global Diabatic Potential Energy Matrix for the Two Lowest-Lying Electronic States of the H + O2 ↔ HO + O Reaction

Contact Info

Product

Resources

About

Accurate Full-Dimensional Global Diabatic Potential Energy Matrix for the Two Lowest-Lying Electronic States of the H + O₂ ↔ HO + O Reaction