The electronic structure and electron affinity of the acetyloxyl radical (CH3COO) were investigated by low-temperature anion photoelectron spectroscopy and ab initio calculations. Photoelectron spectra of the acetate anion (CH3COO-) were obtained at two photon energies (355 and 266 nm) and under three different temperatures (300, 70, and 20 K) with use of a new low-temperature ion-trap photoele...

The valence photoelectron spectrum has been measured for molecular KBr. Experimental energies of the main and satellite structures have been ompared with the results of ab initio calculations based on molecular orbital theory including configuration and multiconfiguration interaction pproaches. Comparison between the experimental KBr spectrum and previously reported Kr valence photoelectron spe...

X-ray photoelectron and electron energy loss spectroscopic (XPS-EELS) studies reveal that the following species are present when a mixture of CO2 and water vapour is exposed to the clean Mg(100) surface at 110K: CO3(a), C(a) CH(a), OH(a). The reactive chemisorptions of CO2 and H2O vapour coadsorbed on a Mg surface ...

Using a combination of photoelectron spectroscopy measurements and quantum chemistry calculations, we have identified competing electron emission processes that contribute to the 350-315 nm photoelectron spectra of the deprotonated green fluorescent protein chromophore anion, p-hydroxybenzylidene-2,3-dimethylimidazolinone. As well as direct electron detachment from S0, we observe resonant excit...

A high-resolution photoelectron spectrum of p-benzoquinone in the low energy ~9.5–11.5 eV! region is reported and analyzed with the aid of simulations based on high-level ab initio calculations. The results generally support the notion that the two prominent spectral features in this region are each due to a pair of final ion states. The lower energy feature beginning near 10 eV is due to oxyge...

We present an extension of the time-dependent configuration-interaction singles (TDCIS) method to the computation of the electron kinetic-energy spectrum in photoionization processes. Especially for strong and long ionizing light pulses, the detection of the photoelectron poses a computational challenge because propagating the outgoing photoelectron wave packet requires large grid sizes. Two di...

Spectroscopic studies of the SF6- and c-C4F8- anions are reported to provide experimental benchmarks for theoretical predictions of their structures and electron binding energies. The photoelectron spectrum of SF6- is dominated by a long progression in the S-F stretching mode, with an envelope consistent with theoretical predictions that the anion preserves the Oh symmetry of the neutral, but h...

The Open University's repository of research publications and other research outputs Electronic state spectroscopy of methyl formate probed by high resolution VUV photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations Journal Article (2010). Electronic state spectroscopy of methyl formate probed by high resolution VUV photoabsorption, He(I) photoelectron spectroscopy and a...