Fragmentation dynamics of NO–NO dimer: A quasiclassical dynamics study

[Display omitted] ► Non-exponential decay of the metastable states for short times due to vibration–translation energy transfer. ► A purely vibrational coupling mechanism is consistent with observed lifetimes. ► The lifetimes of the antisymmetric stretching mode are well reproduced with the current...

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Published in:Chemical physics letters 2013-03, Vol.563, p.20-24
Main Authors: Borrell-Grueiro, Olivia, Márquez-Mijares, Maykel, Pajón-Suárez, Pedro, Hernández-Lamoneda, Ramón, Rubayo-Soneira, Jesús
Format: Article
Language:English
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Summary:[Display omitted] ► Non-exponential decay of the metastable states for short times due to vibration–translation energy transfer. ► A purely vibrational coupling mechanism is consistent with observed lifetimes. ► The lifetimes of the antisymmetric stretching mode are well reproduced with the current model. The quasiclassical trajectory method is applied to the vibrational predissociation of the NO(ν)–NO complex. A new ab initiopotential energy surface was used within a reduced dimensionality model. A metastable resonance state of the complex is prepared, for different intramolecular and intermolecular modes. Among the unique and interesting features of this system is the presence of many bound intermolecular modes with strongly varying predissociation properties and a strong vibration–translation coupling. Our calculations are in good agreement with the measured experimental lifetimes for the fundamental and overtone excitation of the antisymmetric stretch and bring support to a vibrational coupling mechanism.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2013.01.055