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A theoretical study of the reaction N[sup]+ + H₂ = NH[sup]+ + H
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Gittins, Martin Andrew (1978) A theoretical study of the reaction N[sup]+ + H₂ = NH[sup]+ + H. PhD thesis, University of Warwick.
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Official URL: http://webcat.warwick.ac.uk/record=b1750212~S15
Abstract
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.
| Item Type: | Thesis or Dissertation (PhD) | ||||
|---|---|---|---|---|---|
| Subjects: | Q Science > QD Chemistry | ||||
| Library of Congress Subject Headings (LCSH): | Chemistry, Physical and theoretical., Ion-molecule collisions, Molecular theory, Molecular structure | ||||
| Official Date: | March 1978 | ||||
| Dates: |
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| Institution: | University of Warwick | ||||
| Theses Department: | Department of Chemistry | ||||
| Thesis Type: | PhD | ||||
| Publication Status: | Unpublished | ||||
| Supervisor(s)/Advisor: | Hirst, David M. (David Michael) | ||||
| Sponsors: | Science Research Council (Great Britain) | ||||
| Extent: | 109 leaves | ||||
| Language: | eng |
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