Semiclassical dynamics is able to reproduce quantum effects from classical dynamics runs, allowing the vibrational study of very large dimensional systems. Adiabatic switching has already proven capable of improving precision and accuracy of semiclassical results of challenging model potentials and small molecular systems. I extended the technique to larger molecular systems, whose semiclassical spectrum is usually collected by means of a single run evolved with ab initio “on-the-fly” calculations. This application has been benchmarked on small molecules and then tested on glycine, improving the pre-existing SC calculations. Finally, this new approach has permitted a preliminary study of the vibrational spectrum of the 17-atom proline, a still open problem in theoretical and experimental chemistry.

Using AS SCIVR to understand Proline vibrational spectrum / G. Botti, M. Ceotto, R. Conte. ((Intervento presentato al 8. convegno Virtual Winter School on Computational Chemistry tenutosi a On-line nel 2022.

Using AS SCIVR to understand Proline vibrational spectrum

G. Botti
Primo
;
M. Ceotto
Secondo
;
R. Conte
Ultimo
2022-02-21

Abstract

Semiclassical dynamics is able to reproduce quantum effects from classical dynamics runs, allowing the vibrational study of very large dimensional systems. Adiabatic switching has already proven capable of improving precision and accuracy of semiclassical results of challenging model potentials and small molecular systems. I extended the technique to larger molecular systems, whose semiclassical spectrum is usually collected by means of a single run evolved with ab initio “on-the-fly” calculations. This application has been benchmarked on small molecules and then tested on glycine, improving the pre-existing SC calculations. Finally, this new approach has permitted a preliminary study of the vibrational spectrum of the 17-atom proline, a still open problem in theoretical and experimental chemistry.
Vibrational Spectroscopy; Proline; Spectral Assignment; Adiabatic Switching; Semiclassical Dynamics
Settore CHIM/02 - Chimica Fisica
https://winterschool.cc/
http://hdl.handle.net/2434/894462
Using AS SCIVR to understand Proline vibrational spectrum / G. Botti, M. Ceotto, R. Conte. ((Intervento presentato al 8. convegno Virtual Winter School on Computational Chemistry tenutosi a On-line nel 2022.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/915608
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