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

M. Alagia,a  E. Bodo,*b  P. Decleva,cd  S. Falcinelli,e  A. Ponzi,bc  R. Richterf  and  S. Stranges*ab 
Author affiliations

* Corresponding authors

a IOM-CNR, Laboratorio TASC, I-34149 Basovizza, Trieste, Italy
E-mail: stefano.stranges@uniroma1.it

b Dipartimento di Chimica, Università degli Studi di Roma “La Sapienza”, piazzale Aldo Moro 5, I-00185 Rome, Italy
E-mail: enrico.bodo@uniroma1.it

c Dipartimento di Scienze Chimiche, Università di Trieste, Via L. Giorgieri 1, I-34127 Trieste, Italy

d IOM-CNR Democritos, Trieste, Italy

e Dipartimento di Ingegneria Civile ed Ambientale, Università degli Studi di Perugia, Via G. Duranti 93, 06125 Perugia, Italy

f Elettra - Sincrotrone Trieste, Area Science Park, 34149 Basovizza, Trieste, Italy

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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Publication details

The article was received on 01 Oct 2012, accepted on 19 Nov 2012 and first published on 22 Nov 2012


Article type: Paper
DOI: 10.1039/C2CP43466K
Citation: Phys. Chem. Chem. Phys., 2013,15, 1310-1318

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    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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