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• W2049849787 abstract "Photochemical processes of sulfuric acid (H2SO4) and sulfuric acid monohydrate (H2SO4-H2O) following overtone excitation of the OH stretching mode are studied by classical trajectory simulations using the semiempirical PM3 potential suface in on the fly calculations. The main results are the following: (1) In the excitation of H2SO4 to the fifth OH-stretch overtone, hopping of the H atom between oxygen atoms is found to take place in 22% of the trajectories, only once during simulations of 400 ps. (2) All the trajectories for H2SO4 show a rapid cis-trans isomerization. (3) The photolysis of H2SO4 into SO3 + H2O takes place in 5% of the trajectories on a time scale of approximately 9 ps. (4) Only low overtone levels of H2SO4-H2O have sufficiently long lifetimes to be spectroscopically relevant. Excitation to these OH stretching overtones is found to result in the dissociation of the cluster. H hopping or dissociation of H2SO4 does not take place." @default.
• W2049849787 created "2016-06-24" @default.
• W2049849787 creator A5034895962 @default.
• W2049849787 creator A5083649334 @default.
• W2049849787 date "2006-07-11" @default.
• W2049849787 modified "2023-09-29" @default.
• W2049849787 title "Dynamics of Vibrational Overtone Excitations of H₂SO₄, H₂SO₄−H₂O: Hydrogen−Hopping and Photodissociation Processes" @default.
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• W2049849787 doi "https://doi.org/10.1021/ja062890+" @default.
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