Interpretation of the vacuum ultraviolet photoabsorption spectrum of iodobenzene by ab initio computations

• Autor(a) principal: Palmer, Michael H.
• Data de Publicação: 2015
• Outros Autores: Ridley, Trevor, Hoffmann, Søren Vrønning, Jones, Nykola C., Coreno, Marcello, De Simone, Monica, Grazioli, Cesare, Biczysko, Malgorzata, Baiardi, Alberto, Limão-Vieira, Paulo
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
• Texto Completo: https://doi.org/10.1063/1.4916121
• topic: Calculations; Density functional theory; Rydberg states; Synchrotron radiation; Physics and Astronomy(all); Physical and Theoretical Chemistry

The authors wish to acknowledge: (a) beam time allocated at the ASTRID2 synchrotron at ISA Aarhus University, Denmark; (b) C. Puglia (Uppsala University, Sweden) and the Carl Tygger Foundation for making available the VG-Scienta SES-200 photoelectron analyser at the Gas Phase beamline, Elettra, Italy; (c) support of the NSCCS (National super-computing service in the UK to M.H.P.); (d) the financial support provided by the European Commission through the Access to Research Infrastructure action of the Improving Human Potential Programme, FP6-Transnational Access Programme IA-SFS: R113-CT-2004-50600; (e) M.B. acknowledges support by the Italian MIUR (under the Project No. PON01-01078/8) and PRIN 2011 DEMOCRITOS; (f) P.L.V. acknowledges partial funding from the research Grant Nos. PEst-OE/FIS/UI0068/2014 and PTDC/FIS-ATO/1832/2012 through the Portuguese Foundation for Science and Technology, FCT-MEC as well as support from the British Council for Portuguese-English joint collaboration. The research leading to these results has received funding from the European Community's Seventh Framework Programme (No. FP7/2007-2013) CALIPSO under Grant Agreement No. 312284. We all thank Professor Vincenzo Barone and Dr. Julien Bloino for helpful discussions and Professor N. J. Mason for access to an earlier recording of the VUV spectrum of PhI.