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Title:MATI SPECTROSCOPY OF Ln(OH)2 (Ln = La AND Ce) FORMED BY O-H BOND ACTIVATION OF WATER.
Author(s):Nyambo, Silver
Contributor(s):Yang, Dong-Sheng ; Zhang, Yuchen ; Karna, Priya ; Kim, Jong Hyun
Subject(s):Metal containing
Abstract:Lanthanide (Ln = La and Ce) atom reactions with water are carried out in a pulsed-laser ablation molecular beam source and characterized by mass-analyzed threshold ionization (MATI) spectroscopy and quantum chemical calculations. Both reactions yield Ln(OH)$_{2}$ as the main product through a hydrogen atom elimination of each water molecule. The MATI spectra of Ln(OH)$_{2}$ are dominated by the origin band and metal-ligand symmetric stretching and bending vibronic progressions. Adiabatic ionization energies measured from the spectra are 40135 (5) \wn for La(OH)$_{2}$ and 40756 (5) \wn for the Ce(OH)$_{2}$. The molecular symmetry of Ln(OH)$_{2}$ is C$_{2}$$_{v}$, and the observed transitions are $^{1}$A$_{1}$ - $^{2}$A$_{1}$ for La(OH)$_{2}$ and $^{2}$B$_{1}$ - $^{3}$B$_{1}$ for Ce(OH)$_{2}$. The ground valence electron configurations of La(OH)$_{2}$ and Ce(OH)$_{2}$ are La 6s$^{1}$ and Ce 4f$^{1}$6s$^{1}$, respectively. Ionization of each species removes a Ln 6s-based electron, and the resultant ion also has C$_{2}$$_{v}$ symmetry. The spectrum of Ce(OH)$_{2}$ has a broader linewidth than that of La(OH)$_{2}$, which is attributed to the unresolved spin-orbit levels by comparing with relativistic quantum calculations at the level of spin-orbit multi-reference quasi-degenerated perturbation theory. The metal-mediated hydrogen elimination of water is predicted to be thermodynamically and kinetically favorable by the density functional theory calculations.
Issue Date:2019-06-19
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/104234
DOI:10.15278/isms.2019.WJ10
Rights Information:Copyright 2019 Silver Nyambo
Date Available in IDEALS:2019-07-15
2020-01-25


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