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Issue 13, 2014
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Photodissociation dynamics of propargylene, HCCCH

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Abstract

We report a joint theoretical and experimental study on the photodissociation of the C3H2 isomer propargylene, HCCCH, combining velocity map imaging with nonadiabatic trajectory surface hopping calculations. Propargylene loses an H-atom, after laser excitation at around 250 nm, presumably to the T6 state. The photofragment angular distribution exhibits only a very small anisotropy, but the H-atom translational energy distribution extends to high energies and shows an expectation value of 〈fT〉, the fraction of excess energy released as translation, of 48%, outside the range expected for a statistical reaction mechanism. The computations suggest a predissociation in the T4–T6 state and lead to a translational energy distribution and photofragment angular distribution that match the experimentally observed ones very well.

Graphical abstract: Photodissociation dynamics of propargylene, HCCCH

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Publication details

The article was received on 30 Jul 2013, accepted on 06 Feb 2014 and first published on 07 Feb 2014


Article type: Paper
DOI: 10.1039/C3CP53213E
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Phys. Chem. Chem. Phys., 2014,16, 6294-6302

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    Photodissociation dynamics of propargylene, HCCCH

    J. Giegerich, J. Petersen, R. Mitrić and I. Fischer, Phys. Chem. Chem. Phys., 2014, 16, 6294
    DOI: 10.1039/C3CP53213E

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