Diyttrium: evidence for a 5∑u− ground state from pulsed-field ionizationzero electron kinetic energy photoelectron spectroscopy and density functional calculations
✍ Scribed by Dong-Sheng Yang; Benoit Simard; Peter A. Hackett; Attila Bréces; Marek Z. Zgierski
- Book ID
- 104307546
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 824 KB
- Volume
- 159
- Category
- Article
- ISSN
- 0168-1176
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✦ Synopsis
Diyttrium has been studied by one-photon pulsed-field ionization-zero electron kinetic energy (PFI-ZEKE) photoelectron spectroscopy and density functional calculations. A spectrum consisting of 14 vibronic bands has been recorded at a resolution of ca. 0.5 cm-i in the 39 880-40 840 cm-' region. This spectrum is consistent with a X"~,-X'~; transition, in accord with the results of density functional calculations and earlier ab initio calculations. Both states suffer from extensive second -order spin-orbit interactions which produce a splitting of 210 cm-' in the X41, state and 68 cm-' between the Cl= 2 and B = 0 spinorbit components of the X51; state. These splittings serve to locate the perturbing '1; and 3C: states. The ionization potential, measured by the X41&-X5& (0,O) band, is determined to be 40 131(Z) cm-'. The vibrational frequencies have been determined to be 197(2) cm-r for the X41; state and 185(2) cm-' for the X52; state. The results of density functional calculations using the Amsterdam density functional (ADF) and GAUSSIAN~Z codes are compared with experimental data and earlier ab initio results.