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

A theoretical study of the gas-phase chemiionization reactions La+O and La+O2
A theoretical study of the gas-phase chemiionization reactions La+O and La+O2
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.
1089-5639
7825-7830
Todorova, Tanya
8f9d163d-a2ff-4215-a058-5b15d9ffab8e
Infante, Ivan
69c5436a-4746-4e1a-b9c9-65b06af14f03
Gagliardi, Laura
b20d2c29-eb23-4b27-bef0-9ea53ea717dc
Dyke, John M.
46393b45-6694-46f3-af20-d7369d26199f
Todorova, Tanya
8f9d163d-a2ff-4215-a058-5b15d9ffab8e
Infante, Ivan
69c5436a-4746-4e1a-b9c9-65b06af14f03
Gagliardi, Laura
b20d2c29-eb23-4b27-bef0-9ea53ea717dc
Dyke, John M.
46393b45-6694-46f3-af20-d7369d26199f

Todorova, Tanya, Infante, Ivan, Gagliardi, Laura and Dyke, John M. (2008) A theoretical study of the gas-phase chemiionization reactions La+O and La+O2. Journal of Physical Chemistry A, 112 (34), 7825-7830. (doi:10.1021/jp804578d).

Record type: Article

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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Published date: 28 August 2008

Identifiers

Local EPrints ID: 147183
URI: http://eprints.soton.ac.uk/id/eprint/147183
ISSN: 1089-5639
PURE UUID: f3ddb54e-f3e6-4db5-94a1-03079f7ab3d2
ORCID for John M. Dyke: ORCID iD orcid.org/0000-0002-9808-303X

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Date deposited: 23 Apr 2010 11:27
Last modified: 29 Oct 2019 02:11

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