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Title: A theoretical study of the reaction N⁺ + H₂ = NH⁺ + H
Author: Gittins, Martin Andrew
ISNI:       0000 0001 3500 6048
Awarding Body: University of Warwick
Current Institution: University of Warwick
Date of Award: 1978
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The research described in this dissertation is an attempt to investigate the triatomic ion-molecule reaction N+(H2,H)NH+ using current theoretical techniques. The aim of the work is twofold: to evaluate the current techniques for an ion-molecule reaction; and to clarify some aspects of this interesting reaction. The investigation consists of three main areas, the calculation of a potential energy surface, the fitting of an analytical function to that surface, and calculation of the reaction dynamics using the function fitted. The potential energy surface was calculated by both Unrestricted Hartree Fock (UHF) method and a configuration interaction (Cl) method. The results of these calculations show that a route is available to the deep potential well which involves no potential barrier. The method of diatomics - in - molecules (DIM) is used to try to reproduce the Cl results, with poor success. Various methods of surface fitting are discussed, as well as the functional forms used. It is shown that one method (Marquartd's) yields a good fit with the function proposed by Sorble and Murrell [101]. The problems involved in the use of spline Interpolation are described. Finally the results of classical trajectory calculations using the best surface obtained are presented, and qualitative agreement with the experimental results of Fair and Mahan [27] obtained. This suggests that the conical intersection which occurs for NH+2 may not be as important as Fair and Mahan suggest.
Supervisor: Not available Sponsor: Science Research Council
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available
Keywords: QD Chemistry