I will present some novel theoretical methods based on semiclassical molecular dynamics and designed for spectroscopy calculations (for example IR) of high dimensional and/or condensed phase systems. These approaches are predictive. They are either based on a “divide-and-conquer” strategy, whereby the full dimensional spectra are obtained as a composition of several lower dimensional ones, or they exploit hierarchically the different levels of accuracy of different semiclassical propagators.[1-5] All methods provide frequency estimates whose Mean Absolute Error is generally within 10-20 wavenumbers of exact quantum mechanical results (when available), or experiments. The methods can be interfaced easily to ab initio molecular dynamics simulations allowing one to treat pretty large systems.[6-9] I will illustrate some applications involving several gas phase and some condensed phase systems.

Semiclassical Molecular Dynamics : a useful Tool for Spectroscopic Interpretation / M. Ceotto, R. Conte, G. Di Liberto, F. Gabas, M. Micciarelli, C. Aieta, G. Bertaina, M. Cazzaniga, M. Buchholz, F. Grossmann, J. Suarez Corujo. ((Intervento presentato al convegno VISPEC : International Summer School on Vibrational Spectroscopy tenutosi a Brescia nel 2019.

Semiclassical Molecular Dynamics : a useful Tool for Spectroscopic Interpretation

M. Ceotto;R. Conte;G. Di Liberto;F. Gabas;M. Micciarelli;C. Aieta;G. Bertaina;M. Cazzaniga;M. Buchholz;J. Suarez Corujo
2019

Abstract

I will present some novel theoretical methods based on semiclassical molecular dynamics and designed for spectroscopy calculations (for example IR) of high dimensional and/or condensed phase systems. These approaches are predictive. They are either based on a “divide-and-conquer” strategy, whereby the full dimensional spectra are obtained as a composition of several lower dimensional ones, or they exploit hierarchically the different levels of accuracy of different semiclassical propagators.[1-5] All methods provide frequency estimates whose Mean Absolute Error is generally within 10-20 wavenumbers of exact quantum mechanical results (when available), or experiments. The methods can be interfaced easily to ab initio molecular dynamics simulations allowing one to treat pretty large systems.[6-9] I will illustrate some applications involving several gas phase and some condensed phase systems.
11-set-2019
semiclassical
Settore CHIM/02 - Chimica Fisica
Semiclassical Molecular Dynamics : a useful Tool for Spectroscopic Interpretation / M. Ceotto, R. Conte, G. Di Liberto, F. Gabas, M. Micciarelli, C. Aieta, G. Bertaina, M. Cazzaniga, M. Buchholz, F. Grossmann, J. Suarez Corujo. ((Intervento presentato al convegno VISPEC : International Summer School on Vibrational Spectroscopy tenutosi a Brescia nel 2019.
Conference Object
File in questo prodotto:
File Dimensione Formato  
CEOTTO_VISPEC2019-Abstract.pdf

accesso aperto

Descrizione: Abstract
Tipologia: Post-print, accepted manuscript ecc. (versione accettata dall'editore)
Dimensione 102.98 kB
Formato Adobe PDF
102.98 kB Adobe PDF Visualizza/Apri
VISPEC2019-DetailedProgram.pdf

accesso aperto

Descrizione: Program
Tipologia: Post-print, accepted manuscript ecc. (versione accettata dall'editore)
Dimensione 200.87 kB
Formato Adobe PDF
200.87 kB Adobe PDF Visualizza/Apri
Pubblicazioni consigliate

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/679393
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus ND
  • ???jsp.display-item.citation.isi??? ND
social impact