0000000000358201
AUTHOR
Marc Joyeux
showing 4 related works from this author
Quantum vibrational chaos : how subtle a concept is it ?
2000
International audience
On the application of canonical perturbation theory to floppy molecules
2000
International audience; Canonical perturbation theory (CPT) is a powerful tool in the field of molecular physics. It consists of a series of coordinate transformations aimed at rewriting the Hamiltonian in a simpler form without modifying the geometry of the phase space. The major achievement of CPT is the straightforward derivation of relations between the physically meaningful parameters of potential energy surfaces and the coefficients of the so-called effective Hamiltonians. While most of the studies performed up to date deal with surfaces expanded in polynomial series around a single minimum, CPT has also been applied to mixed polynomial/trigonometric expansions in the treatment of tor…
Investigation of the vibrational dynamics of the HCN/CNH isomers through high order canonical perturbation theory
2000
International audience; Molecular vibrations of the molecule HCN/CNH are examined using a combination of a minimum energy path Hamiltonian and high order canonical perturbation theory , as suggested in a recent work [D. Sugny and M. Joyeux, J. Chem. Phys. 112, 31 (2000)]. In addition, the quantum analog of the classical CPT is presented and results obtained therefrom are compared to the classical ones. The MEP Hamiltonian is shown to provide an accurate representation of the original potential energy surface and a convenient starting point for the CPT. The CPT results are subsequently used to elucidate the molecular dynamics: It appears that the isomerization dynamics of HCN/CNH is very tri…
Highly excited vibrational dynamics
2000
International audience