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Quasi-classical statistico-dynamical description of polyatomic photo-dissociations: state-resolved distributions.
González-Martínez, Maykel Leonardo; Bonnet, Laurent; Larrégaray, Pascal; Rayez, Jean-Claude.
Afiliação
  • González-Martínez ML; Departamento de Física General, Instituto Superior de Tecnologías y Ciencias Aplicadas, Habana 6163, Cuba. mleo@instec.cu
Phys Chem Chem Phys ; 12(1): 115-22, 2010 Jan 07.
Article em En | MEDLINE | ID: mdl-20024450
An alternative methodology to investigate indirect polyatomic processes with quasi-classical trajectories is proposed, which effectively avoids any binning or weighting procedure while provides rovibrational resolution. Initial classical states are started in terms of angle-action variables to closely match the quantum experimental conditions and later transformed into Cartesian coordinates, following an algorithm very recently published [J. Chem. Phys. 2009, 130, 114103]. Trajectories are then propagated using the 'association' picture, i.e. an inverse dynamics simulation in the spirit of the exit-channel corrected phase space theory of Hamilton and Brumer [J. Chem. Phys. 1985, 82, 595], which is shown to be particularly convenient. Finally, an approximate quasi-classical formula is provided which under general conditions can be used to add possible rotational structures into the vibrationally-resolved quasi-classical distributions. To introduce the method and illustrate its capabilities, correlated translational energy distributions from recent experiments in the photo-dissociation of ketene at 308 nm [J. Chem. Phys. 2006, 124, 014303] are investigated. Quite generally, the overall theoretical algorithm reduces the total number of trajectories to integrate and allows for fully theoretical predictions of experiments on polyatomics.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: Phys Chem Chem Phys Assunto da revista: BIOFISICA / QUIMICA Ano de publicação: 2010 Tipo de documento: Article País de afiliação: Cuba País de publicação: Reino Unido

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: Phys Chem Chem Phys Assunto da revista: BIOFISICA / QUIMICA Ano de publicação: 2010 Tipo de documento: Article País de afiliação: Cuba País de publicação: Reino Unido