Mass-analyzed threshold ionization of an excited state of lanthanum dioxide

Lu Wu; Yang Liu; Changhua Zhang; Shenggang Li; David A. Dixon; Dong Sheng Yang

doi:10.1063/1.4734312

Mass-analyzed threshold ionization of an excited state of lanthanum dioxide

Lu Wu, Yang Liu, Changhua Zhang, Shenggang Li, David A. Dixon, Dong Sheng Yang

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8 Scopus citations

Abstract

LaO ₂ was produced in a pulsed laser-vaporization molecular beam source and studied by mass-analyzed threshold ionization (MATI) spectroscopy and ab initio electronic structure calculations. The calculations included density functional theory, second-order perturbation theory, coupled cluster theory, and complete active space self-consistent field methods. The adiabatic ionization energy of the molecule and vibrational frequencies of the molecule and its cation were measured accurately for the first time from the MATI spectrum. Numerous ionization processes of lanthanum dioxide, peroxide, and superoxide were considered; the ³B ₂ ← ⁴B ₂ electronic transition of the dioxide was assigned upon comparison with the observed spectrum. The ionization energy and O-La-O bending frequency of the ⁴B ₂ neutral state are 4.9760 (6)eV and 92cm ^-1, respectively. The La-O stretching and O-La-O bending frequencies of the ³B ₂ cationic state are 656 and 122cm ^-1, respectively. The ⁴B ₂ state is formed by two electron transfer from lanthanum to oxygen atoms, and the ³B ₂ state is produced by the further removal of a lanthanum 6s-based electron.

Original language	English
Article number	034307
Journal	Journal of Chemical Physics
Volume	137
Issue number	3
DOIs	https://doi.org/10.1063/1.4734312
State	Published - Jul 21 2012

Bibliographical note

Funding Information:
We are grateful for the financial support from the National Science Foundation Division of Chemistry (Chemical Structure, Dynamics and Mechanisms, CHE-1012351). We also acknowledge additional support from the donors of the Petroleum Research Fund of the American Chemical Society and the Kentucky Science and Engineering Foundation. This work was supported by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, U.S. Department of Energy (DOE) under Grant No. DE-FG02-03ER15481 (catalysis center program). D.A.D. also thanks the Robert Ramsay Chair Fund of The University of Alabama for support.

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Mass-analyzed threshold ionization of an excited state of lanthanum dioxide",

abstract = "LaO 2 was produced in a pulsed laser-vaporization molecular beam source and studied by mass-analyzed threshold ionization (MATI) spectroscopy and ab initio electronic structure calculations. The calculations included density functional theory, second-order perturbation theory, coupled cluster theory, and complete active space self-consistent field methods. The adiabatic ionization energy of the molecule and vibrational frequencies of the molecule and its cation were measured accurately for the first time from the MATI spectrum. Numerous ionization processes of lanthanum dioxide, peroxide, and superoxide were considered; the 3B 2 ← 4B 2 electronic transition of the dioxide was assigned upon comparison with the observed spectrum. The ionization energy and O-La-O bending frequency of the 4B 2 neutral state are 4.9760 (6)eV and 92cm -1, respectively. The La-O stretching and O-La-O bending frequencies of the 3B 2 cationic state are 656 and 122cm -1, respectively. The 4B 2 state is formed by two electron transfer from lanthanum to oxygen atoms, and the 3B 2 state is produced by the further removal of a lanthanum 6s-based electron.",

author = "Lu Wu and Yang Liu and Changhua Zhang and Shenggang Li and Dixon, {David A.} and Yang, {Dong Sheng}",

note = "Funding Information: We are grateful for the financial support from the National Science Foundation Division of Chemistry (Chemical Structure, Dynamics and Mechanisms, CHE-1012351). We also acknowledge additional support from the donors of the Petroleum Research Fund of the American Chemical Society and the Kentucky Science and Engineering Foundation. This work was supported by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, U.S. Department of Energy (DOE) under Grant No. DE-FG02-03ER15481 (catalysis center program). D.A.D. also thanks the Robert Ramsay Chair Fund of The University of Alabama for support.",

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doi = "10.1063/1.4734312",

language = "English",

volume = "137",

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AU - Wu, Lu

AU - Liu, Yang

AU - Zhang, Changhua

AU - Li, Shenggang

AU - Dixon, David A.

AU - Yang, Dong Sheng

N1 - Funding Information: We are grateful for the financial support from the National Science Foundation Division of Chemistry (Chemical Structure, Dynamics and Mechanisms, CHE-1012351). We also acknowledge additional support from the donors of the Petroleum Research Fund of the American Chemical Society and the Kentucky Science and Engineering Foundation. This work was supported by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, U.S. Department of Energy (DOE) under Grant No. DE-FG02-03ER15481 (catalysis center program). D.A.D. also thanks the Robert Ramsay Chair Fund of The University of Alabama for support.

PY - 2012/7/21

Y1 - 2012/7/21

N2 - LaO 2 was produced in a pulsed laser-vaporization molecular beam source and studied by mass-analyzed threshold ionization (MATI) spectroscopy and ab initio electronic structure calculations. The calculations included density functional theory, second-order perturbation theory, coupled cluster theory, and complete active space self-consistent field methods. The adiabatic ionization energy of the molecule and vibrational frequencies of the molecule and its cation were measured accurately for the first time from the MATI spectrum. Numerous ionization processes of lanthanum dioxide, peroxide, and superoxide were considered; the 3B 2 ← 4B 2 electronic transition of the dioxide was assigned upon comparison with the observed spectrum. The ionization energy and O-La-O bending frequency of the 4B 2 neutral state are 4.9760 (6)eV and 92cm -1, respectively. The La-O stretching and O-La-O bending frequencies of the 3B 2 cationic state are 656 and 122cm -1, respectively. The 4B 2 state is formed by two electron transfer from lanthanum to oxygen atoms, and the 3B 2 state is produced by the further removal of a lanthanum 6s-based electron.

AB - LaO 2 was produced in a pulsed laser-vaporization molecular beam source and studied by mass-analyzed threshold ionization (MATI) spectroscopy and ab initio electronic structure calculations. The calculations included density functional theory, second-order perturbation theory, coupled cluster theory, and complete active space self-consistent field methods. The adiabatic ionization energy of the molecule and vibrational frequencies of the molecule and its cation were measured accurately for the first time from the MATI spectrum. Numerous ionization processes of lanthanum dioxide, peroxide, and superoxide were considered; the 3B 2 ← 4B 2 electronic transition of the dioxide was assigned upon comparison with the observed spectrum. The ionization energy and O-La-O bending frequency of the 4B 2 neutral state are 4.9760 (6)eV and 92cm -1, respectively. The La-O stretching and O-La-O bending frequencies of the 3B 2 cationic state are 656 and 122cm -1, respectively. The 4B 2 state is formed by two electron transfer from lanthanum to oxygen atoms, and the 3B 2 state is produced by the further removal of a lanthanum 6s-based electron.

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Mass-analyzed threshold ionization of an excited state of lanthanum dioxide

Abstract

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