Insertion and abstraction pathways in the reaction O(1D2) + H2 → OH + H

Physical Review Letters

Volumn 86, Issue 9, 2001, Pages 1729-1732

  Aoiz, F Javier ^a   Bañares, Luis ^a   Castillo, Jesús F ^a   Brouard, Mark ^b   Denzer, Wolfgang ^b   Vallance, Claire ^b   Honvault, Pascal ^c   Launay, Jean Michel ^c   Dobbyn, Abigail J ^d   Knowles, Peter J ^e  

^a UNIVERSIDAD COMPLUTENSE DE MADRID   (Spain)

^b UNIVERSITY OF OXFORD   (United Kingdom)

^c PALMS   (France)

^d DARESBURY LABORATORY   (United Kingdom)

^e UNIVERSITY OF BIRMINGHAM   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; GROUND STATE; MOLECULAR VIBRATIONS; POTENTIAL ENERGY; QUANTUM THEORY; SURFACE REACTIONS;

BIMOLECULAR REACTION; QUANTUM DYNAMICAL CALCULATIONS;

MOLECULAR ORIENTATION;

EID: 20644453531     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.86.1729     Document Type: Article

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27. 1A′ DK PES, which are only available at energies ≤100 meV, have been extrapolated carefully using scaled QCT results calculated over the energy grid 5-400 meV. Note also that we have equated N′ = j′ + 1, where j′ is the pure rotational angular momentum of the nuclei used in the calculations, and N′ is the total OH angular momentum apart from electron spin used experimentally.