Quantum and classical non-adiabatic dynamics of Li$_{2}^{+}$Ne photodissociation

Abstract

The 3D photodissociation dynamics of Li Ne system is investigated by quantum calculations using the multi-configuration time-dependent Hartree (MCTDH) method and by classical simulations with the trajectory surface hopping (TSH) approach. Six electronic states of A’ symmetry and two states of A” symmetry are involved in the process. Couplings in the excitation region and two conical intersections in the vicinity of the Franck–Condon zone control the non-adiabatic nuclear dynamics. A diabatic representation including all the states and the couplings is determined. Diabatic and adiabatic populations calculated for initial excitation to pure diabatic and adiabatic states lead to a clear understanding of the mechanisms governing the non-adiabatic photodissociation process. The classical and quantum photodissociation cross-sections for absorption in two adiabatic states of the A’ symmetry are calculated. A remarkable agreement between quantum and classical results is obtained regarding the populations and the absorption cross-sections.

An accurate many-body expansion potential energy surface for AlH2 (22A′) and quantum dynamics in Al(3P) + H2 (v0 = 0–3, j0 = 0, 2, 4, 6) collisions

“…In addition, the corresponding probability curve of J present a resonance structure with the change of collision energy, which shows a large difference with similar atomic collisions. 76–79 The response probabilities are very consistent with the values reported in the previous work. 30 Therefore, it provides a good theoretical support for the study of thermodynamics.…”

“…In addition, the corresponding probability curve of J present a resonance structure with the change of collision energy, which shows a large difference with similar atomic collisions. [76][77][78][79] The response probabilities are very consistent with the values Fig. 5 The minimum energy path for AlH 2 (X 2 A 1 and 2 2 A 0 ).…”

“…With increasing collision energy, the reaction probability tends to increase monotonically and the threshold also increases with increasing total angular momentum J, which shows that the total angular momentum J converges at J = 80. In addition, the corresponding probability curve of J present a resonance structure with the change of collision energy, which shows a large difference with similar atomic collisions [76][77][78][79]. The response probabilities are very consistent with the values…”