Computational Vibrational Spectroscopy: A Contemporary Perspective

ALONSO DE ARMIÑO, DIEGO J.; MARIANO GONZALEZ LEBRERO; DAMIAN A. SCHERLIS; DARIO ESTRIN

Computational Techniques for Analytical Chemistry and Bioanalysis

RSC

Año: 2022; p. 69 - 124

Vibrational spectroscopy is without a doubt among the most important and versatile experimental techniques available today in the chemical sciences. From infrared (IR) spectroscopy to all possible variants of Raman spectroscopy, including resonant Raman, coherent anti-Stokes Raman spectroscopy (CARS), stimulated Raman spectroscopy (SRS), surface-enhanced Raman spectroscopy (SERS), and of course the more recent bidimensional techniques, which sometimes even combine vibrational with electronic spectroscopy. All of these techniques probe the structure of matter as a function of the structure of its vibrational energy levels, as well as the interactions between them. Modern experimental techniques have achieved an outstanding level of accuracy, for example in the gas phase, in rare-gas matrix isolation spectroscopy or