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40584-B6
Quantum Mechanical Studies of Bound States and Resonances Arising from Conical Intersections

Ronald S. Friedman, Indiana University-Purdue University (Fort Wayne)

Conical intersections among potential energy surfaces can have dramatic effects on numerous dynamical processes, including electron-transfer reactions and photochemistry. Such intersections result in a breakdown of the Born-Oppenheimer approximation which confines nuclear motion to a single potential energy surface.

Conical intersections can result in the presence of quasibound or metastable states known as resonances. Furthermore, we have shown in a model system [1] that conical intersections can also lead to bound states. Results from investigations of this model system have been reported in poster presentations at the 2004 Gordon Research Conference on Atomic and Molecular Interactions and at the 20th Conference on the Dynamics of Molecular Collisions.

The coupling between the conically-intersecting potential energy surfaces has a strong influence on the (complex) energies of the resonance states as well as the bound state energies. We have continued to explore the relationship between the coupling strength and bound/resonance state energies.

The above projects have lent themselves to collaborations with undergraduate research assistants who have gained valuable experience in computational chemistry by running programs, modifying codes and interpreting output. Such research experiences refine their critical thinking skills and will prove valuable in future job, graduate school or professional school opportunities.

The ACS-PRF grant has impacted my career by providing funding for research activities that have resulted in published manuscripts and conference presentations; such activities ultimately led to the submission of a successful promotion case to full professor.

[1] L.S. Cederbaum, R.S. Friedman, V.M. Ryaboy and N. Moiseyev, Phys. Rev. Lett., 2003, 90 (1), 013001.

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