QUANTUM-MECHANICAL CALCULATIONS ON THE NO + O REACTION.
Final rept. 1 Jan 66-31 Dec 67,
NEW YORK UNIV N Y DEPT OF CHEMISTRY
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In order to analyze the mechanisms involved in the nitric oxide-atomic oxygen reaction, the potential energy surfaces associated with the various electronic states of the NO O system have been investigated. In a first approach, the extended Huckel method was applied to NO2 and its ions for a series of bond angles. This provided a reasonable description of the electronic structure of the ground state of the species. At a later stage the nonempirical self-consistent-field method was applied to the ground state and to a series of excited states of NO2. Potential energy curves were obtained as a function of the bond angle. From the correlations between the electronic states of the bent molecule and those of the linear system, qualitative indications were then obtained concerning the potential energy surfaces of the NO O system. Author
- Atmospheric Physics
- Atomic and Molecular Physics and Spectroscopy
- Quantum Theory and Relativity