A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms.
The U+O chemi-ionization reaction has been investigated by quantum chemical methods. Potential-energy curves have been calculated for several electronic states of UO and UO(+). Comparison with the available spectroscopic and thermodynamic values for these species is reported and a mechanism for the chemi-ionization reaction U+O-->UO(+)+e(-) is proposed. The U+O and Sm+O chemi-ionization reactions are the first two metal-plus-oxidant chemi-ionization reactions to be studied theoretically in this way.
Paulovic
Jozef
J
Department of Applied Chemistry, School of Engineering, The University of Tokyo, Tokyo 113-8656, Japan.
Gagliardi
Laura
L
Dyke
John M
JM
Hirao
Kimihiko
K