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2000

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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/164269

Ab initio and quasiclassical trajectory study of the N(2D) + NO(X2Π) → O(1D) + N2(X1Σg+) reaction on the lowest 1 A' potential energy surface

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https://doi.org/10.1063/1.1327263

Abstract

In this work we have carried out ab initio electronic structure calculations, CASSCF/CASPT2 with the Pople's 6-311G(2d) basis set on the ground singlet potential energy surface (1 1A′ PES) involved in the title reaction. Transition states, minima and one 1 1A′/2 1A′ surface crossing have been characterized, obtaining three NNO isomers with the energy ordering: NNO (1Σ+)

Subject

Reaccions d'intercanvi, Mecanismes de reacció (Química), Química quàntica

Subject (English)

Exchange reactions, Reaction mechanisms (Chemistry), Quantum chemistry

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Articles publicats en revistes (Ciència dels Materials i Química Física)

Citation

GONZÁLEZ PÉREZ, Miguel, VALERO MONTERO, Rosendo and SAYÓS ORTEGA, Ramón. Ab initio and quasiclassical trajectory study of the N(2D) + NO(X2Π) → O(1D) + N2(X1Σg+) reaction on the lowest 1 A' potential energy surface. Journal of Chemical Physics. 2000. Vol. 113, num. 10983-10998. ISSN 0021-9606. [consulted: 15 of August of 2026]. Available at: https://hdl.handle.net/2445/164269

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