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A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms
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Image of FIG. 1.
FIG. 1.

A schematic potential-energy diagram of chemi-ionization process. is an excited molecular state of correlating to the same atomic fragments as . In this figure, AIE means adiabatic ionization energy and EKE means electron kinetic energy. HKEO refers to the high kinetic-energy offset and MPKE refers to the most probable electron kinetic energy of a chemielectron band (see text).

Image of FIG. 2.
FIG. 2.

The spin-free potential-energy curves for the ground-state of UO and the ground-state spin-free potential-energy curve of . Some points of the spin–orbit potential-energy curves for UO and are also shown. The two solid horizontal lines correspond to the calculated spin–orbit energies of neutral atomic reactants in their ground states at dissociation, i.e., and atoms.

Image of FIG. 3.
FIG. 3.

Enlarged region of the spin-free potential-energy curves for some excited states of UO and the ground state of , in the U–O bond length region where the chemi-ionization occurs (see text). The two horizontal lines correspond to and calculated dissociation limits. The first septet and quintet states which are encountered by the reagents as they approach each other are included in this figure.

Image of FIG. 4.
FIG. 4.

This is an expanded version of the chemi-ionization region shown in Fig. 3.


Generic image for table
Table I.

The spectroscopic constants for the ground state of UO and . Equilibrium bond length in Angstrom and dissociation energies, and , in eV. Harmonic vibrational constants in . First ionization energy IE (eV) for UO and U atom. In parentheses basis set superposition error corrected values for and of UO and are shown. Previous calculations along with available experimental data are also listed.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms