Influence of vibrational resonances and Coriolis coupling on dissociation rates in the near-threshold unimolecular fragmentation of HOCl

Citation
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
ISSN journal
09429352 → ACNP
Volume
214
Year of publication
2000
Part
5
Pages
609 - 623
Database
ISI
SICI code
0942-9352(2000)214:<609:IOVRAC>2.0.ZU;2-S
Abstract
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.