Laser vaporization of alloys: fluorescence and electronic structure of aluminum-copper (AlCu)

A multireference configuration interaction study of CuB and CuAl molecular constants and photoionization spectra

“…These tables contain our MRCI results using the active spaces (OV + IV) and FV _select with scalar relativistic corrections. Comparing our CuAl electronic ground state (X 1 + ) calculations with the available experimental data, 5,9,30 the results for the molecular constants show the importance of including the inner valence CSFs in the MRCI reference set. The calculated and measured differences (in modulus) for R e and ω e are, respectively, 0.024 Å and 17 cm −1 (results using OV), and 0.010 Å and 2 cm −1 (using (OV + IV)).…”

“…Our values for the CuAl ionization energy are listed in Table XII, where are also listed the atomic ionization energies derived from the neutral and cation energies difference in the supermolecule asymptote limit. Although the CI method is not size consistent, we also calculated the ionization energy of the isolated atoms using an active space equivalent to the FV atomic portion of the molecule, i.e., an active space size of (11,9) for copper and (3,4) for the main group elements. The calculated IE using the isolated atoms for aluminum and boron agrees with the observed experimentally within 0.03 eV, while for the transition metal, the calculated IE is 0.20 eV lower.…”

“…8 Although there are several motivations to study these molecules, there are only few experimental spectroscopic studies of CuAl 5,9 molecule and for CuB, to the best of our knowledge, no experimental investigations are available. Theoretically, there are some studies for CuAl 4,6,10,11 and CuB.…”

Spectroscopy of jet-cooled ions and radicals

“…Subsequent work with aluminum vaporization targets has found, and investigated, Al2 diatomics,113 Al bound to rare gases,114 and heteronuclear AlCu diatomics. 115 This technique has evolved to a high degree of specificity, and surface reactions of these clusters have been studied in such a source. 90 Ions may be produced in the metal-vapor plasma produced by the ablating laser pulse, and clustering may ensue about the charged species, so that cluster ions also may be produced by this technique.…”

Sub-Doppler spectroscopy of 89Y

“…As a result, the spectroscopy of unusual molecules that cannot be formed in thermal equilibrium sources have been detected and studied. 28 However, interaction with the relatively high-pressure cold gas flow leads to Doppler broadening of the transitions and masks fine structure.…”