Craimer, Mark; (2002) Quantum dynamical studies on collisions involving molecular ions. Doctoral thesis (Ph.D), UCL (University College London).

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Abstract

This thesis describes the application of some of the techniques of quantum dynamics to chemical systems involving molecular ions which have recently been investigated experimentally. Each of the reactions studied requires the development of some aspect of the theory used for such calculations, in order to take into account the specific characteristics of the system involved. The first part of the thesis concerns the evaluation of the rate constants for the energy transfer between a molecular ion and a neutral atom: the vibrational relaxation of O2+ in collision with Kr. The Π electronic state nature of the diatomic molecule is considered, which requires the inclusion of two potential energy surfaces of differing symmetry in the calculations. The results are compared to those obtained by approximating the molecule to be in a Σ state, using a single potential energy surface. The second part of the thesis investigates the doubly charged triatomicion O32+, created by the double ionisation of ozone, and evaluates the distribution of internal energy states present in the ion fragment, O2+, which is produced as a result of its dissociation. The potential surface for this system has a Coulomb term which, to be accommodated in the calculations, requires an adaptation of the existing methods used for such an analysis. In order to gain insight into some of the effects of the Coulombic potential in collisions between ions, a simpler system is studied initially which involves the elastic scattering between H+ and Cl+. This allows an assessment as to the necessity of considering the nature of the Coulombic potential when carrying out quantum dynamical calculations.

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