Quantum-mechanical correspondences of regularity and mode-mode specific impulsive energy transfer in the classical dynamics of unimolecular reactions
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First, 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
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Yahara, 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. https://hdl.handle.net/1911/14011.