Pohl, Randolf, François Nez, Luis M. P. Fernandes, Marwan Abdou Ahmed, Fernando D. Amaro, Pedro Amaro, François Biraben, João M. R. Cardoso, Daniel S. Covita, Andreas Dax, Satish Dhawan, Marc Diepold, Beatrice Franke, Sandrine Galtier, Adolf Giesen, Andrea L. Gouvea, Johannes Götzfried, Thomas Graf, Theodor W. Hänsch, Malte Hildebrandt, Paul Indelicato, Lucile Julien, Klaus Kirch, Andreas Knecht, Paul Knowles, Franz Kottmann, Julian J. Krauth, Eric-Olivier Le Bigot, Yi-Wei Liu, José A. M. Lopes, Livia Ludhova, Jorge Machado, Cristina M. B. Monteiro, Françoise Mulhauser, Tobias Nebel, Paul Rabinowitz, Joaquim M. F. dos Santos, Jose Paulo Santos, Lukas A. Schaller, Karsten Schuhmann, Catherine Schwob, Csilla I. Szabo, David Taqqu, João F. C. A. Veloso, Andreas Voss, Birgit Weichelt, and Aldo Antognini. "
Laser Spectroscopy of Muonic Atoms and Ions." In
Proceedings of the 12th International Conference on Low Energy Antiproton Physics (LEAP2016), 1-12. Journal of the Physical Society of Japan, 2017.
Abstractn/a
Pinto, R. M., A. A. Dias, M. L. Costa, and J. P. Santos. "
Computational study on the ionization energies of benzyl azide and its methyl derivatives."
Journal of Molecular Structure: THEOCHEM 948 (2010): 15-20.
AbstractIonization energies of benzyl azide (BA), C6H5CH2N3, its methyl derivatives, 2-, 3- and 4-methyl benzyl azide and (1-azidoethyl)benzene (2-, 3- and 4-MBA and 1-AEB), (CH3)C6H4CH2 N3, have been calculated with several basis sets, with M¯ller-Plesset and Hartree-Fock methods. The data are compared to the ionizations energies obtained from HeI photoelectron spectroscopy (UVPES) experiments, in order to support the correct assignment of the bands. The nature and character of the molecular orbitals are also discussed.
Pinto, R. M., R. I. Olariu, J. Lameiras, F. T. Martins, A. A. Dias, G. J. Langley, P. Rodrigues, C. D. Maycock, J. P. Santos, M. F. Duarte, M. T. Fernandez, and M. L. Costa. "
Study of selected benzyl azides by UV photoelectron spectroscopy and mass spectrometry."
Journal of Molecular Structure 980 (2010): 163-171.
AbstractBenzyl azide and the three methylbenzyl azides were synthesized and characterized by mass spectrometry (MS) and ultraviolet photoelectron spectroscopy (UVPES). The electron ionization fragmentation mechanisms for benzyl azide and their methyl derivatives were studied by accurate mass measurements and linked scans at constant B/E. For benzyl azide, in order to clarify the fragmentation mechanism, labelling experiments were performed. From the mass analysis of methylbenzyl azides isomers it was possible to differentiate the isomers ortho, meta and para. The abundance and nature of the ions resulting from the molecular ion fragmentation, for the three distinct isomers of substituted benzyl azides, were rationalized in terms of the electronic properties of the substituent. Concerning the para-isomer, IRC calculations were performed at UHF/6-31G(d) level. The photoionization study of benzyl azide, with He(I) radiation, revealed five bands in the 8-21 eV ionization energies region. From every photoelectron spectrum of methylbenzyl azides isomers it has been identified seven bands, on the same range as the benzyl azide. Interpretation of the photoelectron spectra was accomplished applying Koopmans' theorem to the SCF orbital energies obtained at HF/6-311++G(d, p) level.
Palma, M. L., and J. P. Santos. "
Spin-rotation and nuclear shielding constants of sulfur hexafluoride."
Molecular Physics 106 (2008): 1241-1247.
AbstractWe present a first theoretical determination of the hyperfine coupling constants of a spherical top molecule using ab initio methods. The scalar and tensorial contributions to the spin-rotation constants and the diamagnetic and paramagnetic contributions to the nuclear shielding constant are calculated for the 32SF6 molecule. The corrections to the spin-rotation constants due to nuclear Thomas precession are evaluated and discussed. Our results are compared with previously reported experimental values.