## Abstract

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^{-1} in the 39 880-40 840 cm^{-1} region. This spectrum is consistent with a X^{4}Σ^{-}_{g}-X^{5}Σ ^{-}_{u} 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^{-1} in the X^{4}Σ^{-}_{g} state and 68 cm^{-1} between the Ω = 2 and Ω = 0 spin-orbit components of the X^{5}Σ^{-}_{u} state. These splittings serve to locate the perturbing ^{2}Σ^{+}_{g} and ^{3}Σ^{+}_{u} states. The ionization potential, measured by the X^{4}Σ^{-}_{1/2,g}-X^{5}Σ ^{-}_{0,u} (0,0) band, is determined to be 40 131(2) cm^{-1}. The vibrational frequencies have been determined to be 197(2) cm^{-1} for the X^{4}Σ^{-}_{g} state and 185(2) cm^{-1} for the X^{5}Σ^{-}_{u} state. The results of density functional calculations using the Amsterdam density functional (ADF) and GAUSSIAN92 codes are compared with experimental data and earlier ab initio results.

Original language | English |
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Pages (from-to) | 65-74 |

Number of pages | 10 |

Journal | International Journal of Mass Spectrometry and Ion Processes |

Volume | 159 |

Issue number | 1-3 |

DOIs | |

State | Published - 1996 |

## Keywords

- Density functional calculations
- Diyttrium
- Pulsed-field ionization-Zero electron kinetic energy

## ASJC Scopus subject areas

- Spectroscopy

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