A theoretical study of the gas-phase chemiionization reactions La+O and La+O2

Abstract

The La + O and La + O2 chemiionization reactions have been investigated with quantum chemical methods. For La + O2(X3?g) and La + O2(a1?g), the chemiionization reaction La + O2 ? LaO2+ + e? has been shown to be endothermic and does not contribute to the experimental chemielectron spectra. For the La + O2(X3?g) reaction conditions, chemielectrons are produced by La + O2 ? LaO + O, followed by La + O ? LaO+ + e?. This is supported by the same chemielectron band, arising from La + O ? LaO+ + e?, being observed from both the La + O(3P) and La + O2(X3?g) reaction conditions. For La + O2(a1?g), a chemielectron band with higher electron kinetic energy than that obtained from La + O2(X3?g) is observed. This is attributed to production of O(1D) from the reaction La + O2(a1?g) ? LaO + O(1D), followed by chemiionization via the reaction La + O(1D) ? LaO+ + e?. Potential energy curves are computed for a number of states of LaO, LaO* and LaO+ to establish mechanisms for the observed La + O ? LaO+ + e? chemiionization reactions.

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ORCID for John M. Dyke: orcid.org/0000-0002-9808-303X

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