Studies of He+HeH+ and H2OH(CN) reactive scattering systems using multiconfiguration time-dependent Hartree approach

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Studies of quantum reactive scattering systems using the time-dependent wave packet approach provides an opportunity to understand the underlying picture of the reaction dynamics. The objective of this work is to carry out a molecular level analysis of the reaction dynamics of three different systems: one tri-atomic-ion-molecule system, the He + OH and H2 + CN. The quantum dynamics has been studied by propagating wave packets using the MCDTH algorithm. The importance of inclusion of Coriolis coupling on the reaction attributes for both the tri-atomic ion-molecule and the tetra-atomic reaction systems is investigated. This being the first quantum dynamical study for the reaction probabilities and cross-section on the He + H+ He system, standard wave packet propagation studies using the split operator methodology have also been performed for the same to estimate for the accuracy of MCTDH approach. The H2 OH system has been studied on three different potential energy surfaces with this being the first quantum dynamical study on the WSLFH surface. The aim of this comprehensive study is to determine the dependence of the reaction dynamics of the system on the surface characteristics and topology. The H2 + CN system has been studied with the aim of determining the accuracy of TSH3 potential energy surface and the exact nature of the C-N bond, which has an ambiguous spectator bond nature, unlike the O-H bond in the H2 + OH reaction system.
Supervisor: Aditya N. Panda