J. Hauschildt et al., Influence of vibrational resonances and Coriolis coupling on dissociation rates in the near-threshold unimolecular fragmentation of HOCl, Z PHYS CHEM, 214, 2000, pp. 609-623
Citations number
38
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
The unimolecular dissociation of HOCl in the ground electronic state near t
he HO+Cl fragmentation threshold is investigated employing an ab initio pot
ential energy surface. The dynamics calculations are performed by using an
imaginary absorbing potential and filter diagonalization. The computational
study is mainly focused on the influence of accidental or systematic vibra
tional resonances on the total angular momentum dependence of dissociation
rates and the importance of Coriolis interaction.