Formaldehyde roaming dynamics: Comparison of quasi-classical trajectory calculations and experiments

Classical trajectory studies of the molecular dissociation dynamics of formaldehyde: H2CO H2+CO

Classical trajectory calculations have been carried out to simulate the unimolecular decomposition of formaldehyde in the ground electronic state (Se). Global potential-energy surfaces were constructed using the empirical valence-bond (EVB) approach. Two sets of ab initio input were used to characterize two different EVB potential-energy surfaces, and trajectory calculations using one of these ...

Complex autocorrelation function and energy spectrum by classical trajectory calculations.

A quasiclassical method which enables evaluation of complex autocorrelation function from classical trajectory calculations is proposed. The method is applied for two highly excited nonlinearly coupled harmonic oscillators in regimes prevailed either by regular or chaotic classical motions. A good agreement of classical and quantum autocorrelation functions is found within short (Ehrnfest) time...

Electron impact double ionization of helium from classical trajectory calculations

With a recently proposed quasiclassical ansatz [Geyer and Rost, J. Phys. B 35 (2002) 1479] it is possible to perform classical trajectory ionization calculations on many electron targets. The autoionization of the target is prevented by a Møller type backward–forward propagation scheme and allows to consider all interactions between all particles without additional stabilization. The applicatio...

Refractive Distortions of Two-Particle Correlations from Classical Trajectory Calculations

Classical quasi-primary submodules

In this paper we introduce the notion of classical quasi-primary submodules that generalizes the concept of classical primary submodules. Then, we investigate decomposition and minimal decomposition into classical quasi-primary submodules. In particular, existence and uniqueness of classical quasi-primary decompositions in finitely generated modules over Noetherian rings are proved. More...