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

doi:10.1063/5.0113741

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

Producción científica: Article › revisión exhaustiva

8 Citas (Scopus)

Resumen

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.

Idioma original	English
Número de artículo	114304
Publicación	Journal of Chemical Physics
Volumen	157
N.º	11
DOI	https://doi.org/10.1063/5.0113741
Estado	Published - sept 21 2022

Nota bibliográfica

Publisher Copyright:
© 2022 Author(s).

Financiación

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.

Financiadores	Número del financiador
Ames Laboratory Chemical Physics program	DE-SC0021227
U.S. Department of Energy	AL-20-380-066
DOE Basic Energy Sciences
Ames Laboratory	DE-AC02-07CH11338
Chemical Sciences, Geosciences, and Biosciences Division

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Acceder al documento

10.1063/5.0113741

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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.",

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T1 - Electronic states and transitions of PrO and PrO+probed by threshold ionization spectroscopy and spin-orbit multiconfiguration perturbation theory

AU - Zhang, Yuchen

AU - Nakamura, Taiji

AU - Wu, Lu

AU - Cao, Wenjin

AU - Schoendorff, George

AU - Gordon, Mark S.

AU - Yang, Dong Sheng

PY - 2022/9/21

Y1 - 2022/9/21

N2 - 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.

AB - 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.

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