A time-dependent approach to vibrational and vibronic spectroscopy: From molecules to surfaces
DIPC Seminars
- Speaker
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Peter Saalfrank, Chemistry Department, University of Potsdam, Germany
- When
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2019/09/20
14:00 - Place
- Donostia International Physics Center
- Add to calendar
-
iCal
Molecular vibrations are “fingerprints†in molecular spectroscopy and
surface science. Tra- ditionally, vibrational and / or vibronically resolved
electronic spectra are calculated using time- independent approaches, e.g.,
via Fermi’s Golden Rule. There is also a time-dependent approach, however,
based on correlation function techniques, which offers advantages w.r.t.
computational effort and interpretation.
In the talk, I will first of all review quantum mechanical and classical
correlation function ap- proaches to vibrational (IR, resonance Raman,
Vibrational Sum Frequency) and vibronic (UV/vis absorption, emission, and
photoelectron) spectra, and their extension to “open†(quantum) sys- tems
and non-radiative transitions due to Intersystem Crossing (ISC) and Internal
Conversion (IC). Applications refer to vibrational and vibronic spectra of
organic molecules and so-called diamon- doids, and to IR and VSF spectra of
molecuar crystals and adsorbate systems (water on aluminum oxide and CO on
Cu(100)).
Host: Ricardo Diez-Muiño