Ding Shi-Liang

Dynamics of vibrational chaos and entanglement in triatomic molecules: Lie algebraic model

In this paper, the dynamics of chaos and the entanglement in triatomic molecular vibrations are investigated. On the classical aspect, we study the chaotic trajectories in the phase space. We employ the linear entropy to examine the dynamical entanglement of the two bonds on the quantum aspect. The correspondence between the classical chaos and the quantum dynamical entanglement is also investigated. As an example, we apply our algebraic model to molecule H2O.

Chaotic Dynamics of Triatomic Normal Mode Molecules

We investigate the chaotic dynamics of normal mode molecules from the classical point of view using the coupling Morse oscillators. New interesting phenomena of the fractured tori and the cross of tori on the Poincare section, which go against our traditional understanding, are found and investigated. Also, we find that the phenomenon of tori cross is a signature of the single bonds energy beyond the total vibrational energy. Finally, a method to improve this scarcity is proposed.

Theoretical study of highly vibrational states of nonlinear triatomic molecules using Lie algebraic approach

The vibrational excitations of bent triatomic molecules are studied by using Lie algebra. The RMS error of fitting 30 spectroscopic data is 1.66 cm−1 for SO2. The results show that the expansion of a molecular algebraic Hamiltonian can well describe the experimental data. And the total vibrational levels can be calculated using this Hamiltonian. At the same time, the potential energy surface can also be obtained with the algebraic Hamiltonian.

Photodetachment cross section of S - in electric and magnetic fields

In this paper, the quantum-mechanical photodetachment cross section of S − in uniform electric and magnetic fields at arbitrary angles is presented. It compares the quantum-mechanical cross section with the quantum source formalism cross section. The results show that at large angle, the two results have good agreements, however, with the decrease of the angles, they deviate obviously from each other. The reasons for this discrepancy are also discussed.

Analytical Research on Rotation-Vibration Multiphoton Absorption of Diatomic Molecules in Infrared Laser Fields

The multiphoton rotation-vibration energy absorption of diatomic molecules in infrared laser fields is analytically studied using the algebraic approach. The analytical expression of the rotation-vibration transition probability is given. The long-time average absorbed energy spectra and the average number of photons absorbed by the molecule are discussed. The results show that both molecular orientation and molecular anharmonicity are important factors in the rotation-vibration multiphoton absorption.

Semiclassical calculation of recurrence spectra of Rydberg He2+ molecular ion in a magnetic field

Making use of the molecular closed-orbit theory and a new model potential for the Rydberg molecule, we have calculated the recurrence spectra of He2+ molecular ion in a magnetic field for different quantum defects. The Fourier transform spectra of He2+ molecular ion may be used to perform a direct comparison between peaks in the spectra and the scaled action values of closed orbits of the excited electron in external fields. We find that the spectral modulations can be analysed in terms of the scattering of the excited electron on the molecular core. Unlike the case of the Rydberg atom where the elastic scattering is predominant, modulations produced by inelastic scattering are also vital to the photoabsorption spectrum of the Rydberg molecule. Our results are in good agreement with the quantum results, which suggests that our method is correct.

Semiclassical Calculation of Recurrence Spectra of He Rydberg Atom in Strong External Fields

Using core-scattered closed-orbit theory and region-splitting iterative method, we calculated the scaled recurrence spectra of helium atom in parallel electric and magnetic fields. Closed orbits in the corresponding classical system have also been obtained. When we search the closed orbits, in order to remove the Coulomb singularity of the classical Hamiltonian motion equations, we implement the Kustaanheimo-Stiefel transformation, which transforms the system from a three-dimensional to a four-dimensional one. The Fourier transformed spectrum of helium atom has allowed direct comparison between peaks in such plot and the scaled action values of closed orbits. The results are compared with those of the hydrogen case, which shows that the core-scattered effects play an important role in the recurrence spectra of the multi-electron Rydberg atom.

Studies of Rigid Rotor-Rigid Surface Scattering in Dynamical Lie Algebraic Method*

The dynamical Lie algebraic method is used for the description of statistical mechanics of rotationally inelastic molecule-surface scattering. It can give the time-evolution operators about the low power of and by solving a set of coupled nonlinear differential equations. For considering the contribution of the high power of and , we use the Magnus formula. Thus, with the time-evolution operators we can get the statistical average values of the measurable quantities in terms of the density operator formalism in statistical mechanics. The method is applied to the scattering of (rigid rotor) by a flat, rigid surface to illustrate its general procedure. The results demonstrate that the method is useful for describing the statistical dynamics of gas-surface scattering.

Semiclassical Calculation of Recurrence Spectra of Li Rydberg Atom in Crossed Electric and Magnetic Field

Closed-orbit theory is a semiclassical technique for explaining the spectra of Rydberg atoms in external fields. Using the closed-orbit theory and classical perturbation theory, we calculate the scaled recurrence spectra of Lithium atom in magnetic field plus a weak perpendicular electric field. The results show when the crossed electric field is added, the recurrence spectra are weakened greatly. As the scaled electric field f increases, the peaks of the recurrence spectra lose strength. Some recurrences are very sensitive and fall off rapidly as f increases; others persist till much higher f. As the electric field is stronger, some of the peaks revive. This phenomenon, caused by the interference among the electron waves that return to the nucleus, can be computed from the azimuthal dependence of the classical closed orbits.