Non-Hermitian quantum mechanics: wave packet propagation on autoionizing potential energy surfaces.
The correspondence between the time-dependent and time-independent molecular dynamic formalisms is shown for autoionizing processes. We demonstrate that the definition of the inner product in non-Hermitian quantum mechanics plays a key role in the proof. When the final state of the process is dissociative, it is technically favorable to introduce a complex absorbing potential into the calculations. The conditions which this potential should fulfill are briefly discussed. An illustrative numerical example is presented involving three potential energy surfaces.
Moiseyev
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Department of Chemistry and Minerva Center of Nonlinear Physics in Complex Systems Technion, Israel Institute of Technology, Haifa 32000, Israel.
Scheit
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Cederbaum
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