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

Tanya K. Todorova; Ivan Infante; Laura Gagliardi; John M. Dyke

doi:10.1021/jp804578d

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

Tanya K. Todorova, Ivan Infante, Laura Gagliardi, John M. Dyke

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

Abstract

The La + O and La + O₂ chemiionization reactions have been investigated with quantum chemical methods. For La + O₂(X ³Σ_g) and La + O₂(a¹Δ _g), the chemiionization reaction La + O₂ → LaO ₂⁺ + e^- has been shown to be endothermic and does not contribute to the experimental chemielectron spectra. For the La + O₂(X³Σ_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(X ³Σ_g) reaction conditions. For La + O ₂(a¹ Δ_g), a chemielectron band with higher electron kinetic energy than that obtained from La + O₂(X ³Σ_g) is observed. This is attributed to production of O(¹D) from the reaction La + O₂(a¹Δ _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.

Original language	English (US)
Pages (from-to)	7825-7830
Number of pages	6
Journal	Journal of Physical Chemistry A
Volume	112
Issue number	34
DOIs	https://doi.org/10.1021/jp804578d
State	Published - Aug 28 2008

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@article{2c8533f751eb449986a74596db2f19f5,

title = "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(X 3Σg) and La + O2(a1Δ g), the chemiionization reaction La + O2 → LaO 2+ + e- has been shown to be endothermic and does not contribute to the experimental chemielectron spectra. For the La + O2(X3Σg) 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(X 3Σg) reaction conditions. For La + O 2(a1 Δg), a chemielectron band with higher electron kinetic energy than that obtained from La + O2(X 3Σg) is observed. This is attributed to production of O(1D) from the reaction La + O2(a1Δ 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.",

author = "Todorova, {Tanya K.} and Ivan Infante and Laura Gagliardi and Dyke, {John M.}",

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AU - Todorova, Tanya K.

AU - Infante, Ivan

AU - Gagliardi, Laura

AU - Dyke, John M.

PY - 2008/8/28

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N2 - The La + O and La + O2 chemiionization reactions have been investigated with quantum chemical methods. For La + O2(X 3Σg) and La + O2(a1Δ g), the chemiionization reaction La + O2 → LaO 2+ + e- has been shown to be endothermic and does not contribute to the experimental chemielectron spectra. For the La + O2(X3Σg) 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(X 3Σg) reaction conditions. For La + O 2(a1 Δg), a chemielectron band with higher electron kinetic energy than that obtained from La + O2(X 3Σg) is observed. This is attributed to production of O(1D) from the reaction La + O2(a1Δ 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.

AB - The La + O and La + O2 chemiionization reactions have been investigated with quantum chemical methods. For La + O2(X 3Σg) and La + O2(a1Δ g), the chemiionization reaction La + O2 → LaO 2+ + e- has been shown to be endothermic and does not contribute to the experimental chemielectron spectra. For the La + O2(X3Σg) 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(X 3Σg) reaction conditions. For La + O 2(a1 Δg), a chemielectron band with higher electron kinetic energy than that obtained from La + O2(X 3Σg) is observed. This is attributed to production of O(1D) from the reaction La + O2(a1Δ 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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