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Threshold Ionization Spectroscopy and Theoretical Calculations of LnO (Ln = La and Ce)

Journal Article · · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
 [1];  [2];  [2];  [2]
  1. Univ. of Kentucky, Lexington, KY (United States); University of Kentucky
  2. Univ. of Kentucky, Lexington, KY (United States)
+ Show Author Affiliations
Mass-analyzed threshold ionization (MATI) spectroscopy was used to measure the vibronic spectra of LnO (Ln = La and Ce). Single-reference coupled cluster and relativistic multireference configuration calculations were carried out to compare with the measured vibronic energies. The spectrum of LaO displays a single vibronic band system, while that of CeO shows multiple ones. The ionization energies of LaO and CeO are measured as 5.2446 (6) and 5.3332(6) eV, respectively, which are a hundredfold improvement over the literature values. The vibrational energies of the neutral molecule and corresponding ion reveal the charge effect on the metal-oxygen bond of both species. The single band system in the spectrum of LaO arises from the transition of the ground state of the neutral molecule with the La(6s1)O(2p6) valence configuration to the ground state of the singly charged ion with the La(6so)O(2p6) configuration. Here, the multiple band systems in the spectrum of CeO are attributed to the spin-orbit coupling for the Ce(4f16s1)O(2p6) configuration of the neutral molecule and an excited state for the Ce(4f1)O(2p6) configuration of the ion.
Research Organization:
Univ. of Kentucky, Lexington, KY (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division
Grant/Contract Number:
SC0021227
OSTI ID:
1779440
Alternate ID(s):
OSTI ID: 1905277
Journal Information:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 9 Vol. 125; ISSN 1089-5639
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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