The largest angle generalization of the rotating bond order potential: Three different atom reactions
1998; American Institute of Physics; Volume: 108; Issue: 10 Linguagem: Inglês
10.1063/1.475836
ISSN1520-9032
AutoresAntonio Laganà, Guillermo Ochoa de Aspuru, E. Garcı́a,
Tópico(s)Molecular Spectroscopy and Structure
ResumoThe LAGROBO functional representation of the atom-diatom interaction has been extended to the case of three different atom reactive systems having two open product channels and an atom in an electronically excited state. The analytic formulation of the LAGROBO model is given and its application to the construction of the potential energy surface of the Li+FH and O(1D)+HCl reactions are discussed. Reactive properties calculated on these surfaces using quasiclassical methods are compared with experimental findings.
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