Journal ArticleDOI
Ab initio study of the photodissociation of water: OH state distributions and comparison with experiment
Reads0
Chats0
TLDR
In this paper, preliminary results for the photodissociation of water within the first absorption band obtained from approximate 3D quantal calculations using an ab initio potential energy surface for the A 1 B 1 state without adjustable parameters.About:
This article is published in Chemical Physics Letters.The article was published on 1985-05-03. It has received 25 citations till now. The article focuses on the topics: Ab initio & Potential energy surface.read more
Citations
More filters
Journal ArticleDOI
Photodissociation dynamics of H2O and D2O in the first absorption band: A complete abinitio treatment
TL;DR: In this paper, a detailed theortical study of the photodissociation of H2O and D2O in the first absorption band (λ∼165 nm) is presented.
Journal ArticleDOI
Isotope effect in the photodissociation of HDO at 157.5 nm
TL;DR: In this paper, experimental results for the absorption coefficient and branching ratio of HDO at 157.5 nm were reported and the experimental evidence strongly supported the analysis of Zhang et al. (ref.
Journal ArticleDOI
The effect of parent internal motion on photofragment rotational distributions: Vector correlation of angular momenta and C2v symmetry breaking in dissociation of AB2 molecules
TL;DR: In this article, a semiclassical calculation is presented that fully accounts for the angular momentum disposal in photodissociation of triatomic molecules, and the contributions to the diatomic fragment rotational distribution from both parent triatom rotation and zero point bending vibration are computed.
Journal ArticleDOI
Photochemistry of the Water Molecule: Adiabatic versus Nonadiabatic Dynamics
TL;DR: The most recent developments in water photodissociation that have been derived from the study of the four lowest electronic excited states are presented, demonstrating the truly fascinating nature of water photochemistry, which is extremely variable because of the different electronic states and their interactions.
Journal ArticleDOI
Dynamics of OH Λ-doublet production through photodissociation of water in its first absorption band. I. Formal theory
TL;DR: In this paper, a formal theory for the photofragmentation of water into a hydrogen atom and an OH radical in its ground 2Π state is presented, where the electron spin angular momentum, the electronic orbital angular momentum and the angular momentum generated by motion of the nuclei are taken into account.
References
More filters
Journal ArticleDOI
Absorption Coefficients of Water Vapor in the Vacuum Ultraviolet
K. Watanabe,Murray Zelikoff +1 more
TL;DR: In this paper, the absorption coefficients of water vapor in the region 1060-1860A were obtained by a photoelectric method described previously, and the results showed that the absorption coefficient was between the values reported by two groups of investigators.
Journal ArticleDOI
Nuclear and electron dynamics in the photodissociation of water
TL;DR: In this article, the photodissociation of water in its first absorption band was studied by photolyzing H2O at 157 nm with an excimer laser, and the alignment of the product OH (2Π) was probed by laser induced fluorescence.
Journal ArticleDOI
Photofragmentation of triatomic molecules. Theory of angular and state distribution of product fragments
TL;DR: In this article, the angular and state distributions of the product fragments arising from the photodissociation of state selected molecules by polarized light are derived for more easily measurable cross sections, and the types of information obtainable from these cross sections are discussed.
Journal ArticleDOI
CEPA calculations of potential energy surfaces for open-shell systems.: IV. Photodissociation of H2O in the A1B1 state
Volker Staemmler,Amadeo Palma +1 more
TL;DR: In this article, a three-dimensional potential energy surface for the photodissociation of H2O in its lowest excited singlet state A 1B1 in C2v or A 1A″ in C3 symmetry, respectively, has been calculated with quantum-chemical ab initio methods including electron correlation.
Journal ArticleDOI
Theoretical study of the O(1D) + H2(1Σ g +) reactive quenching process
TL;DR: In this article, the authors used an analytical singlet ground state surface for H 2O and obtained a rate constant of 1·73 × 10-10 cm3 molecule-1s-1 at 300 K.
Related Papers (5)
Nuclear and electron dynamics in the photodissociation of water
CEPA calculations of potential energy surfaces for open-shell systems.: IV. Photodissociation of H2O in the A1B1 state
Volker Staemmler,Amadeo Palma +1 more