Related Experiment Video
Updated: Jul 13, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Phase space analysis of formaldehyde dissociation branching and comparison with quasiclassical trajectory
1Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA.
Abstract:
We investigate the dependence of the branching ratio of formaldehyde dissociation to molecular and radical products on the total energy and angular momentum and the HCO rotational state distributions by using a combination of transition state/Rice-Ramsperger-Kassel-Marcus theory and phase space theory. Comparisons are made with recent quasiclassical trajectory (QCT) calculations [Farnum, J. D.; Zhang, X.; Bowman, J. M. J. Chem. Phys. 2007, 126, 134305]. The combined phase-space analysis is in semiquantitative agreement with the QCT results for the rotational distributions of HCO but is only in qualitative agreement for the branching ratio. Nevertheless, that level of agreement serves to provide insight into the QCT results, which showed suppression of the radical channel with increasing total angular momentum for a fixed total energy.
More Related Videos
Related Concept Videos
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to the...
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution
¹H NMR: Complex Splitting
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied first.
Molecular Geometry and Dipole Moments
Hybridization of Atomic Orbitals II
Hybridization of Atomic Orbitals I

