TITLE

Quasiclassical trajectory study of reactive and dissociative processes in H2+H2: Comparison with quantum-mechanical calculations

AUTHOR(S)
Carmona-Novillo, Estela; Bartolomei, Massimiliano; Hernández, Marta I.; Campos-Martínez, José
PUB. DATE
March 2007
SOURCE
Journal of Chemical Physics;3/28/2007, Vol. 126 Issue 12, p124315
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Quasiclassical trajectory calculations have been carried out for H2(v1=high)+H2(v2=low) collisions within a three degrees of freedom model where five different geometries of the colliding complex were considered. Within this approach, probabilities for different competitive processes are studied: four center reaction, collision induced dissociation, reactive dissociation, and three-body complex formation. The purpose is to compare in detail with equivalent quantum-mechanical wave packet calculations [Bartolomei et al., J. Chem. Phys 122, 064305 (2005)], especially the behavior of the probabilities near reaction thresholds. Quasiclassical calculations compare quite well with the quantum-mechanical ones for collision induced dissociation as well as for the four center reaction, although quantum effects become very important near thresholds, particularly for lower v1’s and for the four center process. Less quantitative agreement is found for reactive dissociation and three-body complex formation. It is found that most quantum effects are due to differences between quantum and classical vibrational distributions of H2(v1=high). Zero point energy violation has been found in the classical reactive-dissociative probabilities. Extension of these findings to full-dimensional treatments is examined.
ACCESSION #
24601904

 

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