Theoretical study of the molecular mechanism of the Li(2S1/2) + N2O(X1+) reaction

Oksana Tishchenko, Eugene S. Kryachko, Christian Vinckier, Minh Tho Nguyen

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Abstract

The present work aims to elucidate the mechanism of the oxidation reaction of lithium atoms with nitrous oxide based on the complete-active-space-self-consistent-field plus second-order perturbation theory (CASSCF MP2(11e/12o)) ab initio calculations. The title reaction is found to occur via two lower-lying channels with the energy barriers of 4.5 and 6.0 kcal/mol. Both barriers originate as a result of an avoided crossing of the two lowest 2A′ potential energy surfaces (PES), corresponding to the neutral and ionic reactant states. Due to a large energy separation between surfaces in the transition regions, the reaction likely occurs on the lowest adiabatic PES. Earlier photoelectron spectroscopic experiments related to the ionization of LiO are also discussed within the present model.

Original languageEnglish (US)
Pages (from-to)550-558
Number of pages9
JournalChemical Physics Letters
Volume363
Issue number5-6
DOIs
StatePublished - Sep 16 2002

Bibliographical note

Funding Information:
The continuing support of the KU Leuven Research Council (GOA program) is gratefully acknowledged. We thank the referee for valuable comments.

Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.

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