Hutchinson, John S.2009-06-032009-06-031995Yahara, Hiroki. "Quantum-mechanical correspondences of regularity and mode-mode specific impulsive energy transfer in the classical dynamics of unimolecular reactions." (1995) Master’s Thesis, Rice University. <a href="https://hdl.handle.net/1911/14011">https://hdl.handle.net/1911/14011</a>.https://hdl.handle.net/1911/14011First, the parameter-dependent zeroth-order basis (PDZOB) method was employed in the study of the quantum mechanical dynamics of a HCN/HNC isomerization model reaction for a few hundred femtoseconds before the time of the unimolecular reaction. From this study, it was learned that the dominant mode-mode specific energy flow incorporated with large and sudden energy transfer is responsible for the isomerization. The classical dynamics study of the same isomerization also reveals the mode-mode specific impulsive energy transfer. Second, the HEG-Wigner distribution (HEGWD) method was applied to study phase space in the quantum dynamics of a two-mode hindered rotor isomerization. We discovered that regularity in the phase space lasts for about 200 fs after the initiation of this reaction. Strong correspondence between the semi-classical result with $\hbar$ = 0.5 and that in the classical result has been observed; however, there was no clear correspondence between the full-quantum result with $\hbar$ = 1.0 and the classical result.124 p.application/pdfengCopyright is held by the author, unless otherwise indicated. Permission to reuse, publish, or reproduce the work beyond the bounds of fair use or other exemptions to copyright law must be obtained from the copyright holder.Physical chemistryThesisTHESIS CHEM. 1995 YAHARA