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Issue 4, 2013
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The soft X-ray absorption spectrum of the allyl free radical

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Abstract

The first experimental study of the X-ray absorption spectrum (XAS) of the allyl free radical, CH2CHCH2, is reported. A supersonic He seeded beam of hyperthermal allyl radicals was crossed by a high resolution synchrotron radiation (SR) in the focus of a 3D ion momentum imaging time-of-flight (TOF) spectrometer to investigate the soft X-ray absorption and fragmentation processes. The XAS, recorded as Total-Ion-Yield (TIY), is dominated by C1s electron excitations from either the central carbon atom, CC, or the two terminal carbon atoms, CT, to the frontier orbitals, the semi-occupied-molecular-orbital (SOMO) and the lowest-unoccupied-molecular-orbital (LUMO). All of the intense features in the XAS could only be assigned with the aid of ab initio spectral simulation at the Multi-Configuration Self-Consistent-Field (MCSCF) level of theory, this level being required because of the multi-reference nature of the core-excited state wavefunctions of the open shell molecule. The ionization energies (IEs) of the singlet and triplet states of the C1s ionized allyl radical (XPS) were also calculated at the MCSCF level.

Graphical abstract: The soft X-ray absorption spectrum of the allyl free radical

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Article information


Submitted
01 Oct 2012
Accepted
19 Nov 2012
First published
22 Nov 2012

Phys. Chem. Chem. Phys., 2013,15, 1310-1318
Article type
Paper

The soft X-ray absorption spectrum of the allyl free radical

M. Alagia, E. Bodo, P. Decleva, S. Falcinelli, A. Ponzi, R. Richter and S. Stranges, Phys. Chem. Chem. Phys., 2013, 15, 1310
DOI: 10.1039/C2CP43466K

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