Theoretical and Computational Studies of Electronic Transitions in Molecular Collisions.
Final technical rept. 15 May 74-14 Nov 77,
ROCHESTER UNIV N Y DEPT OF CHEMISTRY
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Semiclassical and quantum mechanical methods were developed to describe energy transfer and reaction dynamics in molecular collision systems. Emphasis was given to processes involving electronic transitions and the dynamic coupling of two or more potential energy surfaces. Calculations were carried out for reactive collisions of a proton with deuterium molecule and reactive collisions of fluorine atom in its excited spin-orbit state with hydrogen molecule. Calculations were also performed for nonreactive collisions of halogen atoms with hydrogen molecule, where resonance behavior in electronic-to-rotational energy transfer was observed for the case of fluorine atom, and likewise in electronic-to-vibrational energy transfer for the case of bromine atom. The semiclassical and quantum mechanical methods were extended to the study of molecular collision processes in the presence of intense laser radiation power density greater than a megawatt per square centimeter. This study revealed that such radiation can have dramatic effects on the dynamics of energy transfer and chemical reactions.
- Quantum Theory and Relativity