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We measure UV and IR spectra in the gas phase for EuOH+, EuCl+, and TbO+ ions, which are produced by an electrospray ionization source and cooled to similar to 10 K in a cold, 22-pole ion trap. The UV photodissociation (UVPD) spectra of these ions show a number of sharp, well-resolved bands in the 30000-38000 cm(-1) region, although a definite assignment of the spectra is difficult because of a high degree of congestion. We also measure an IR spectrum of the EuOH+ ion in the 3500-3800 cm(-1) region by IR-UV double-resonance spectroscopy, which reveals an OH stretching band at 3732 cm(-1). We perform density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations of these ions in order to examine the nature of the transitions. The DFT results indicate that the states of highest-spin multiplicity (octet for EuOH+ and EuCl+ and septet for TbO+) are substantially more stable than other states of lower-spin multiplicity. The TD-DFT calculations suggest that UV absorption of the EuOH+ and EuCl+ ions arises from Eu(4f) -> Eu(5d,6p) transitions, whereas electronic transitions of the TbO+ ion are mainly due to the electron promotion of O(2p) -> Tb(4f,6s). The UVPD results of the lanthanide-containing ions in this study suggest the possibility of using lanthanide ions as "conformation reporters" for gas-phase spectroscopy for large molecules.
Ivo Furno, Alan Howling, Fabio Avino, Rita Agus, Brayden Graham Myers, Lorenzo Ibba, Leonardo Zampieri
David Lyndon Emsley, Dominik Józef Kubicki, Daniel Prochowicz, Amita Ummadisingu, Albert Hofstetter