Electronic states and transitions of PrO and PrO+probed by threshold ionization spectroscopy and spin-orbit multiconfiguration perturbation theory

Yuchen Zhang, Taiji Nakamura, Lu Wu, Wenjin Cao, George Schoendorff, Mark S. Gordon, Dong Sheng Yang

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

The precise ionization energy of praseodymium oxide (PrO) seeded in supersonic molecular beams is measured with mass-analyzed threshold ionization (MATI) spectroscopy. A total of 33 spin-orbit (SO) states of PrO and 23 SO states of PrO+ are predicted by second-order multiconfigurational quasi-degenerate perturbation (MCQDPT2) theory. Electronic transitions from four low-energy SO levels of the neutral molecule to the ground state of the singly charged cation are identified by combining the MATI spectroscopic measurements with the MCQDPT2 calculations. The precise ionization energy is used to reassess the ionization energies and the reaction enthalpies of the Pr + O → PrO+ + e- chemi-ionization reaction reported in the literature. An empirical formula that uses atomic electronic parameters is proposed to predict the ionization energies of lanthanide monoxides, and the empirical calculations match well with available precise experimental measurements.

Original languageEnglish
Article number114304
JournalJournal of Chemical Physics
Volume157
Issue number11
DOIs
StatePublished - Sep 21 2022

Bibliographical note

Publisher Copyright:
© 2022 Author(s).

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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