Prof. Carlo Petrongolo

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Molecular Excitations and Dynamics: Theory and Calculations
Molecular excitations and dynamics are strictly connected, because the former are the most powerful tools for originating and investigating the latter, and the energy and time domains are linked by a Fourier transform. Recently, significant progresses occurred in the fields of time-dependent spectroscopy and dynamics, paying special attention to wave-packet formalisms and to nonadiabatic effects beyond the Born-Oppenheimer approximation.
We are interested in elementary processes in triatomic systems, which are the simplest species in which nonadiabatic couplings are fully developed and can be investigated with high accuracy. We mainly study H-, N-, and O-containing species owing to their role in combustion, atmospheric, and astro-chemistry. To this aim we develop and implement quantum-mechanical and semi-classical theoretical methods and numerical simulations. The starting ingredients of this research are a general and unified theory of nonadiabatic effects in triatomic species, we presented some years ago, and accurate configuration-interaction calculations of electronic representations, both adiabatic and diabatic.

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