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.
|Journal||Journal of Chemical Physics|
|State||Published - Sep 21 2022|
Bibliographical noteFunding Information:
This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, Chemical Physics Program, under Award No. DE-SC0021227 (DSY). G.S. and M.S.G. were supported by Department of Energy Grant No. AL-20-380-066, administered by the Ames Laboratory, which is operated by Iowa State University under Contract No. DE-AC02-07CH11338. This research was performed while G.S. held an NRC Research Associateship award at the Air Force Research Laboratory in conjunction with the AFRL Science and Technology Fellowship Program.
© 2022 Author(s).
ASJC Scopus subject areas
- Physics and Astronomy (all)
- Physical and Theoretical Chemistry