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

Research output: Contribution to journal › Article › peer-review

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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.

Original language	English
Article number	114304
Journal	Journal of Chemical Physics
Volume	157
Issue number	11
DOIs	https://doi.org/10.1063/5.0113741
Publication status	Published - Sept 21 2022
Externally published	Yes

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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

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.",

author = "Yuchen Zhang and Taiji Nakamura and Lu Wu and Wenjin Cao and George Schoendorff and Gordon, {Mark S.} and Yang, {Dong Sheng}",

note = "Funding 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. Publisher Copyright: {\textcopyright} 2022 Author(s).",

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doi = "10.1063/5.0113741",

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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

N1 - Funding 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. Publisher Copyright: © 2022 Author(s).

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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ER -

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

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