Near edge X-ray absorption mass spectrometry on coronene

Journal Article · Wed Jan 14 00:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4905471· OSTI ID:22415832

Reitsma, G.; Deuzeman, M. J.; Hoekstra, R.; Schlathölter, T. ^[1]; Boschman, L. ^[1]; Hoekstra, S. ^[2]

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1. Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747AG Groningen (Netherlands)
2. Van Swinderen Institute, University of Groningen, Groningen (Netherlands)

We have investigated the photoionization and photodissociation of free coronene cations C{sub 24}H{sub 12}{sup +} upon soft X-ray photoabsorption in the carbon K-edge region by means of a time-of-flight mass spectrometry approach. Core excitation into an unoccupied molecular orbital (below threshold) and core ionization into the continuum both leave a C 1s vacancy, that is subsequently filled in an Auger-type process. The resulting coronene dications and trications are internally excited and cool down predominantly by means of hydrogen emission. Density functional theory was employed to determine the dissociation energies for subsequent neutral hydrogen loss. A statistical cascade model incorporating these dissociation energies agrees well with the experimentally observed dehydrogenation. For double ionization, i.e., formation of intermediate C{sub 24}H{sub 12}{sup 3+⋆}trications, the experimental data hint at loss of H{sup +} ions. This asymmetric fission channel is associated with hot intermediates, whereas colder intermediates predominantly decay via neutral H loss.

• OSTI ID: 22415832
• Journal Information: Journal of Chemical Physics, Vol. 142, Issue 2; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ABSORPTION
CARBON
DEHYDROGENATION
DENSITY FUNCTIONAL METHOD
DISSOCIATION
DISSOCIATION ENERGY
EXCITATION
HYDROGEN
HYDROGEN 4
HYDROGEN IONS 1 PLUS
MASS SPECTROSCOPY
MOLECULAR ORBITAL METHOD
PHOTOIONIZATION
PHOTOLYSIS
SOFT X RADIATION
TIME-OF-FLIGHT METHOD
VACANCIES