Chapter 3: Computational Vibrational Spectroscopy: A Contemporary Perspective

ALONSO DE ARMIÑO, DIEGO J.; GONZÁLEZ LEBRERO, MARIANO C.; SCHERLIS, DAMIÁN A.; ESTRIN, DARÍO A.

RSC Theoretical and Computational Chemistry Series

Royal Society of Chemistry

Año: 2021 vol. 2021 p. 69 - 124

2041-3181

In this chapter, we present a brief analysis of the state of the art in the field of computational vibrational spectroscopy. We discuss the latest achievements in the modelling of vibrational spectroscopy experiments applied to various physical and chemical phenomena, and the different levels of detail the theory can offer in each case. We analyze a wide variety of methods: from harmonic to fully anharmonic and from classical to full quantum-mechanical schemes. The latest advances in the inclusion of environmental effects are also accounted for, with particular emphasis on biological systems applications and hybrid quantum-classical QM/MM simulation techniques. We also identify what we consider to be the main challenges, and the perspectives for future advances in this rapidly evolving, and exciting field.