Non-adiabatic dynamics studies of the H(<sup>2</sup>S) + LiH(X<sup>1</sup>Σ<sup>+</sup>) reaction by time-dependent wave packet method
Wentao Li, Jixiao Sun, Di He
Abstract
) depletion reaction are compared with available theoretical results, which are based on the adiabatic PESs. Large discrepancies are found between the adiabatic and diabatic values, especially at low J values, which indicate that the non-adiabatic effect is very great and cannot be simply ignored. Furthermore, the deviations between adiabatic and diabatic values gradually decrease as the collision energy increases.
Topics & Concepts
Adiabatic processWave packetAtomic physicsPhysicsReaction dynamicsChemical reaction kineticsChemistryChemical kineticsThermodynamicsKineticsMoleculeQuantum mechanicsAdvanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesQuantum, superfluid, helium dynamics