Application of quantum mechanical methods to chemical reactions
Abstract
A variety of quantum mechanical methods have been developed and applied to the study of highly energized "pre-reactive" species involved in chemical reactions. We have examined the character of transition states for both unimolecular systems and bimolecular collisions. For unimolecular reactions, we have studied vibrational predissociation of hydrogen peroxide. The nodal lines of the predissociative resonance states are found to bend toward the dissociative side. This character should be largely responsible for the dissociation of the molecule. To compute the dissociation rates, we have combined the complex coordinate method and the Lanczos algorithm. The complex Lanczos recursion method is found to be insufficient to produce well converged resonance widths for this large system due to round-off errors.
For bimolecular collisions, we have computed the absorption spectra of the transition states of the reaction K + NaCl + hv
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Jiang, Jun. "Application of quantum mechanical methods to chemical reactions." (1990) Diss., Rice University. https://hdl.handle.net/1911/16353.