Title: Visible and near-infrared photoabsorption spectrum of Li3O: Resonance enhanced two-photon ionization spectroscopy and ab initio calculations
Authors: Neukermans, Sven ×
Janssens, Ewald
Tanaka, Hiromasa
Silverans, Roger
Lievens, Peter
Yokoyama, K
Kudo, H #
Issue Date: Oct-2003
Publisher: Amer inst physics
Series Title: Journal of Chemical Physics vol:119 issue:14 pages:7206-7213
Abstract: We report the measurement of the photoabsorption spectrum of Li3O using resonance-enhanced two-photon ionization spectroscopy in the energy range between 0.7 and 2.75 eV. Ab initio geometry optimization calculations at the CCSD(T)/6-311+G(d) level of theory are carried out, resulting in a stable D-3h ground state symmetry for Li3O. Vertical excitation energies are computed from the CCSD(T) potential, and the flatness of the potential energy surface is analyzed. A comparison of the recorded absorption spectrum with the theoretical predictions allows an assignment of all the observed bands and excited states in terms of a D-3h ground state structure. It is argued that the width of the bands is governed by the flat-bottomed shape of the potential energy surface. (C) 2003 American Institute of Physics.
ISSN: 0021-9606
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Physics and Astronomy - miscellaneous
Solid State Physics and Magnetism Section
× corresponding author
# (joint) last author

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